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

• ChemBase编号: 527856
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)O)OCCN(C2)CCc1ncccc1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)CCc1ccccn1
• InChI: InChI=1S/C21H20ClN3O2/c22-17-4-5-19(24-13-17)15-11-16-14-25(8-6-18-3-1-2-7-23-18)9-10-27-21(16)20(26)12-15/h1-5,7,11-13,26H,6,8-10,14H2
• InChIKey: OECSOHCUFJTFDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.462778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5166364
• LogD (pH = 7.4): 3.1603827
• Log P: 3.387677
• 摩尔折射率: 105.1208 cm^3
• 极化性: 42.157543 Å^3
• 极化表面积: 58.48 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: 2.35
• LOG S: -1.68
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4