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

• ChemBase编号: 639393
• 分子式: C23H26ClNO4
• 平均质量: 415.90984
• 单一同位素质量: 415.155036
• SMILES: N1(C(=O)C2CC(OCC2)(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C23H26ClNO4/c1-23(2)13-16(6-8-29-23)22(27)25-7-9-28-21-18(14-25)10-17(12-20(21)26)15-4-3-5-19(24)11-15/h3-5,10-12,16,26H,6-9,13-14H2,1-2H3
• InChIKey: RENYXZDYQIQXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8781707
• LogD (pH = 7.4): 3.8757317
• Log P: 3.878203
• 摩尔折射率: 113.0957 cm^3
• 极化性: 45.10864 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.35
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2