7-(5-chloropyridin-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 516327
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(N2Cc3c(c(cc(c3)c3ncc(cc3)Cl)O)OCC2)nc(cc(n1)C)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1nc(C)cc(n1)C
• InChI: InChI=1S/C20H19ClN4O2/c1-12-7-13(2)24-20(23-12)25-5-6-27-19-15(11-25)8-14(9-18(19)26)17-4-3-16(21)10-22-17/h3-4,7-10,26H,5-6,11H2,1-2H3
• InChIKey: GIZBFMIXQUADCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-chloropyridin-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.454198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5088153
• LogD (pH = 7.4): 3.6052341
• Log P: 3.6104653
• 摩尔折射率: 104.7797 cm^3
• 极化性: 40.79803 Å^3
• 极化表面积: 71.37 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: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.12
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2