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

• ChemBase编号: 477482
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: C(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)N1CCCCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H23ClN2O3/c22-18-6-4-5-15(12-18)16-11-17-14-24(9-10-27-20(17)19(25)13-16)21(26)23-7-2-1-3-8-23/h4-6,11-13,25H,1-3,7-10,14H2
• InChIKey: YYJVMJLVBHEHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(piperidine-1-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(piperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-(piperidin-1-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.724187
• LogD (pH = 7.4): 3.7217462
• Log P: 3.7242181
• 摩尔折射率: 105.9001 cm^3
• 极化性: 41.868767 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 1