7-(5-chloropyridin-2-yl)-4-cyclobutanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 717817
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)C1CCC1
• InChI: InChI=1S/C19H19ClN2O3/c20-15-4-5-16(21-10-15)13-8-14-11-22(19(24)12-2-1-3-12)6-7-25-18(14)17(23)9-13/h4-5,8-10,12,23H,1-3,6-7,11H2
• InChIKey: FSAAPDYBXBRZQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1520824
• LogD (pH = 7.4): 3.148793
• Log P: 3.1525881
• 摩尔折射率: 94.7593 cm^3
• 极化性: 38.016575 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.81
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2