7-(3-chlorophenyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 751315
• 分子式: C21H22ClNO4
• 平均质量: 387.85668
• 单一同位素质量: 387.12373587
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClNO4/c1-26-13-21(5-6-21)20(25)23-7-8-27-19-16(12-23)9-15(11-18(19)24)14-3-2-4-17(22)10-14/h2-4,9-11,24H,5-8,12-13H2,1H3
• InChIKey: MBBJXEGAQMYXBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.45818
• LogD (pH = 7.4): 3.4557402
• Log P: 3.4582112
• 摩尔折射率: 103.7141 cm^3
• 极化性: 41.42778 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: 2.5
• LOG S: -4.16
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4