7-(3-chlorophenyl)-4-(1-methylcyclopropanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 591339
• 分子式: C20H20ClNO3
• 平均质量: 357.8307
• 单一同位素质量: 357.11317119
• SMILES: N1(C(=O)C2(CC2)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H20ClNO3/c1-20(5-6-20)19(24)22-7-8-25-18-15(12-22)9-14(11-17(18)23)13-3-2-4-16(21)10-13/h2-4,9-11,23H,5-8,12H2,1H3
• InChIKey: OFYXWFNWDCKECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(1-methylcyclopropanecarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(1-methylcyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(1-methylcyclopropyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0958242
• LogD (pH = 7.4): 4.0933847
• Log P: 4.095856
• 摩尔折射率: 97.1882 cm^3
• 极化性: 38.890472 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2