7-(3-chlorophenyl)-4-cyclopropanecarbonyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 849962
• Molecular Formular: C20H20ClNO3
• Molecular Mass: 357.8307
• Monoisotopic Mass: 357.11317119
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H20ClNO3/c1-24-18-11-15(14-3-2-4-17(21)10-14)9-16-12-22(7-8-25-19(16)18)20(23)13-5-6-13/h2-4,9-11,13H,5-8,12H2,1H3
• InChIKey: QZONKDHQLBXMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-cyclopropanecarbonyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-cyclopropanecarbonyl-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-4-(cyclopropylcarbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.6857357
• Log P: 3.6857357
• Molar Refractivity: 97.1695 cm^3
• Polarizability: 38.962494 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6857357

供应商提供(Chembridge)

• Log P: 3.62
• LOG S: -4.34
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0