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4-{[(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]methoxy}benzamide structure
4-{[(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]methoxy}benzamide structure

4-{[(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]methoxy}benzamide

Iupac Name:[3-(3-carbamoylphenyl)-4-hydroxyphenyl] N-cyclohexylcarbamate
CAS No.: 1357160-72-5
Molecular Weight:354.406
Modify Date.: 2021-08-10 18:46
1. Names and Identifiers
1.1 Name
4-{[(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]methoxy}benzamide
1.2 Synonyms

MCULE-9617806740 MOLPORT-020-072-149 Z982663514

1.3 CAS No.
1357160-72-5
1.4 CID
53394762
1.5 Molecular Formula
C19H24N4O (isomer)
1.6 Inchi
InChI=1S/C20H22N2O4/c21-19(24)14-6-4-5-13(11-14)17-12-16(9-10-18(17)23)26-20(25)22-15-7-2-1-3-8-15/h4-6,9-12,15,23H,1-3,7-8H2,(H2,21,24)(H,22,25)
1.7 InChkey
CMEQHOXCIGFZNJ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CCC(CC1)NC(=O)OC2=CC(=C(C=C2)O)C3=CC(=CC=C3)C(=O)N
1.9 Isomers Smiles
C1CCC(CC1)NC(=O)OC2=CC(=C(C=C2)O)C3=CC(=CC=C3)C(=O)N
2. Safety and Handling
3.1 WGK Germany
3
3. Computational chemical data
  • Molecular Weight: 354.406g/mol
  • Molecular Formula: C19H24N4O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.5
  • Exact Mass: 354.15795719
  • Monoisotopic Mass: 354.15795719
  • Complexity: 492
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 102
  • Heavy Atom Count: 26
  • 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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