propyl 7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate

• ChemBase ID: 472320
• Molecular Formular: C19H20ClNO4
• Molecular Mass: 361.8194
• Monoisotopic Mass: 361.10808581
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)OCCC)C1
• Canonical SMILES: CCCOC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClNO4/c1-2-7-25-19(23)21-6-8-24-18-15(12-21)9-14(11-17(18)22)13-4-3-5-16(20)10-13/h3-5,9-11,22H,2,6-8,12H2,1H3
• InChIKey: OKOACAVDGSBTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC Traditional name: propyl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• Synonyms: propyl 7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2586355
• LogD (pH = 7.4): 4.2561946
• Log P: 4.258667
• Molar Refractivity: 96.1842 cm^3
• Polarizability: 38.47389 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -4.96
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4