4-(2-amino-6-methylpyrimidin-4-yl)-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 842762
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: n1c(N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)cc(nc1N)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H19ClN4O2/c1-12-7-18(24-20(22)23-12)25-5-6-27-19-15(11-25)8-14(10-17(19)26)13-3-2-4-16(21)9-13/h2-4,7-10,26H,5-6,11H2,1H3,(H2,22,23,24)
• InChIKey: PMZOTHRWOGXAFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.650116
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2464986
• LogD (pH = 7.4): 3.4120677
• Log P: 3.9486568
• 摩尔折射率: 107.731 cm^3
• 极化性: 41.047222 Å^3
• 极化表面积: 84.5 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: 2
• Log P: 3.38
• LOG S: -4.88
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 2