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

• ChemBase编号: 630363
• 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)c(c(ncn1)C)C
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1C)C
• InChI: InChI=1S/C20H19ClN4O2/c1-12-13(2)23-11-24-20(12)25-5-6-27-19-15(10-25)7-14(8-18(19)26)17-4-3-16(21)9-22-17/h3-4,7-9,11,26H,5-6,10H2,1-2H3
• InChIKey: BUFILOKWVYATEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.45442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4702933
• LogD (pH = 7.4): 3.894808
• Log P: 3.9081879
• 摩尔折射率: 105.5969 cm^3
• 极化性: 40.795513 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: 2.63
• LOG S: -4.24
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 2