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

• ChemBase编号: 472320
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: propyl 7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC传统名: propyl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• 别名: propyl 7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

理论计算性质

JChem

• Acid pKa: 9.6404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2586355
• LogD (pH = 7.4): 4.2561946
• Log P: 4.258667
• 摩尔折射率: 96.1842 cm^3
• 极化性: 38.47389 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.96
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4