4-[(2-aminopyrimidin-5-yl)methyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 747410
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1cnc(nc1)N
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1cnc(nc1)N
• InChI: InChI=1S/C20H19ClN4O2/c21-17-3-1-2-14(7-17)15-6-16-12-25(4-5-27-19(16)18(26)8-15)11-13-9-23-20(22)24-10-13/h1-3,6-10,26H,4-5,11-12H2,(H2,22,23,24)
• InChIKey: DWEFCRNDOIIEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyrimidin-5-yl)methyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-aminopyrimidin-5-yl)methyl]-7-(3-chlorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-aminopyrimidin-5-yl)methyl]-7-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64228
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.322538
• LogD (pH = 7.4): 3.148397
• Log P: 3.183974
• 摩尔折射率: 106.9401 cm^3
• 极化性: 41.513508 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.67
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3