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

• ChemBase编号: 342907
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCN1CCCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCN1CCCC1
• InChI: InChI=1S/C20H24ClN3O2/c21-17-3-4-18(22-13-17)15-11-16-14-24(8-7-23-5-1-2-6-23)9-10-26-20(16)19(25)12-15/h3-4,11-13,25H,1-2,5-10,14H2
• InChIKey: FVSLCUAISMHZKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.702614 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.660623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15244791
• LogD (pH = 7.4): 1.3969228
• Log P: 2.6177936
• 摩尔折射率: 104.048 cm^3

Provided by Chembridge

• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.29