7-(5-chloropyridin-2-yl)-4-cyclohexyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 511622
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C1CCCCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C1CCCCC1
• InChI: InChI=1S/C20H23ClN2O2/c21-16-6-7-18(22-12-16)14-10-15-13-23(17-4-2-1-3-5-17)8-9-25-20(15)19(24)11-14/h6-7,10-12,17,24H,1-5,8-9,13H2
• InChIKey: XCZRRBFZIKMTRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.496472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7904341
• LogD (pH = 7.4): 3.557942
• Log P: 4.2880106
• 摩尔折射率: 99.5021 cm^3
• 极化性: 40.177032 Å^3
• 极化表面积: 45.59 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: 3.93
• LOG S: -4.17
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 2