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

• ChemBase编号: 329423
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCN1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl
• InChI: InChI=1S/C21H26ClN3O2/c1-24-7-2-3-18(24)6-8-25-9-10-27-21-16(14-25)11-15(12-20(21)26)19-5-4-17(22)13-23-19/h4-5,11-13,18,26H,2-3,6-10,14H2,1H3
• InChIKey: AZXPXRKXCBFDLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.285419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1033927
• LogD (pH = 7.4): 0.85361564
• Log P: 2.417198
• 摩尔折射率: 108.5836 cm^3
• 极化性: 43.54608 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4