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

• ChemBase编号: 445467
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cnc(nc1)N
• Canonical SMILES: Nc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H22N4O2/c1-14-4-2-3-5-18(14)16-8-17-13-25(6-7-27-20(17)19(26)9-16)12-15-10-23-21(22)24-11-15/h2-5,8-11,26H,6-7,12-13H2,1H3,(H2,22,23,24)
• InChIKey: CBFCMZGEAASMNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2001843
• LogD (pH = 7.4): 3.0549958
• Log P: 3.0933506
• 摩尔折射率: 107.1765 cm^3
• 极化性: 41.433117 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: 1.87
• LOG S: -2.43
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3