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

• ChemBase编号: 486795
• 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)CCN1CCCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCN1CCCC1
• InChI: InChI=1S/C21H25ClN2O2/c22-19-5-3-4-16(13-19)17-12-18-15-24(9-8-23-6-1-2-7-23)10-11-26-21(18)20(25)14-17/h3-5,12-14,25H,1-2,6-11,15H2
• InChIKey: NJGPOONDTVCVPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.794025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65878147
• LogD (pH = 7.4): 2.199981
• Log P: 3.4749098
• 摩尔折射率: 106.5769 cm^3
• 极化性: 42.59413 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4