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

• ChemBase编号: 652488
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)OCCCC)C1
• Canonical SMILES: CCCCOC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClNO4/c1-2-3-8-26-20(24)22-7-9-25-19-16(13-22)10-15(12-18(19)23)14-5-4-6-17(21)11-14/h4-6,10-12,23H,2-3,7-9,13H2,1H3
• InChIKey: NZPBPFKNVVKHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC传统名: butyl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• 别名: butyl 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): 4.703204
• LogD (pH = 7.4): 4.700763
• Log P: 4.7032356
• 摩尔折射率: 100.7852 cm^3
• 极化性: 40.313786 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.51
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5