3D Mol Similar

MOLPORT-010-837-955

Iupac Name：8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CAS No.：5053-06-5

Molecular Weight：260.337

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1. Names and Identifiers

1.1 Name: MOLPORT-010-837-955
1.2 Synonyms: AKOS021633078 F3411-7286 MCULE-4390171524 n-(2-chlorobenzyl)-2-((1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)thio)acetamide n-(2-chlorobenzyl)-2-[(1-ethyl[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)thio]acetamide n-[(2-chlorophenyl)methyl]-2-({1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl}sulfanyl)acetamide ZINC64949162

1.3 CAS No.: 5053-06-5

1.4 CID: 3344

1.5 Molecular Formula: C₁₉H₂₀N₄O₂S (isomer)

1.6 Inchi: InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)

1.7 InChkey: FVNFBBAOMBJTST-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3

1.9 Isomers Smiles: C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3

2. Properties

3.1 Refractive index: 1.591

3.1 Precise Quality: 260.15200

3.1 PSA: 41.57000

3.1 logP: 2.07020

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Computational chemical data

Molecular Weight：260.337g/mol
Molecular Formula：C_₁₉H_₂₀N_₄O_₂S
Compound Is Canonicalized：True
XLogP3-AA：2.1
Exact Mass：260.152477885
Monoisotopic Mass：260.152477885
Complexity：318
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：41.6
Heavy Atom Count：19
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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