7-(3-chlorophenyl)-4-[3-(pyridin-3-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 372922
• 分子式: C23H23ClN2O2
• 平均质量: 394.89392
• 单一同位素质量: 394.14480567
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCc1cnccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCCc1cccnc1
• InChI: InChI=1S/C23H23ClN2O2/c24-21-7-1-6-18(13-21)19-12-20-16-26(10-11-28-23(20)22(27)14-19)9-3-5-17-4-2-8-25-15-17/h1-2,4,6-8,12-15,27H,3,5,9-11,16H2
• InChIKey: OMUILQYSDMCYIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.651639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.32946
• LogD (pH = 7.4): 4.2016854
• Log P: 4.654363
• 摩尔折射率: 112.8285 cm^3
• 极化性: 44.894444 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.17
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5