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

• ChemBase编号: 484398
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CC1CNCCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CC1CCCNC1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-5-1-4-16(10-19)17-9-18-14-24(13-15-3-2-6-23-12-15)7-8-26-21(18)20(25)11-17/h1,4-5,9-11,15,23,25H,2-3,6-8,12-14H2
• InChIKey: DLKJGKDHTHCJSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.575314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.857281
• LogD (pH = 7.4): 0.87348235
• Log P: 2.7715952
• 摩尔折射率: 105.8924 cm^3
• 极化性: 42.594135 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.81
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3