methyl 2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butanoate

• ChemBase编号: 700664
• 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(C1)C(C(=O)OC)CC
• Canonical SMILES: CCC(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C(=O)OC
• InChI: InChI=1S/C20H22ClNO4/c1-3-17(20(24)25-2)22-7-8-26-19-15(12-22)9-14(11-18(19)23)13-5-4-6-16(21)10-13/h4-6,9-11,17,23H,3,7-8,12H2,1-2H3
• InChIKey: ZJZPKXWWTWXYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butanoate
• IUPAC传统名: methyl 2-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
• 别名: methyl 2-[7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]butanoate

理论计算性质

JChem

• Acid pKa: 9.642021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8746822
• LogD (pH = 7.4): 4.2384396
• Log P: 4.248315
• 摩尔折射率: 100.8884 cm^3
• 极化性: 40.702843 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: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.48
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5