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

• ChemBase编号: 452004
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C1CCNCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C1CCNCC1
• InChI: InChI=1S/C20H23ClN2O2/c21-17-3-1-2-14(11-17)15-10-16-13-23(18-4-6-22-7-5-18)8-9-25-20(16)19(24)12-15/h1-3,10-12,18,22,24H,4-9,13H2
• InChIKey: LPMVGXHESLGFAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.541898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0479848
• LogD (pH = 7.4): 0.5215679
• Log P: 2.347307
• 摩尔折射率: 101.1732 cm^3
• 极化性: 40.749413 Å^3
• 极化表面积: 44.73 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: 2
• Log P: 3.17
• LOG S: -3.52
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2