4-(dimethyl-1,3-oxazole-5-carbonyl)-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 688858
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)c(nc(o1)C)C
• Canonical SMILES: Cc1oc(c(n1)C)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H22N2O4/c1-13-6-4-5-7-18(13)16-10-17-12-24(8-9-27-21(17)19(25)11-16)22(26)20-14(2)23-15(3)28-20/h4-7,10-11,25H,8-9,12H2,1-3H3
• InChIKey: ZNOAJYSJWFAHIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.639892
• LogD (pH = 7.4): 2.637473
• Log P: 2.639924
• 摩尔折射率: 105.814 cm^3
• 极化性: 41.048935 Å^3
• 极化表面积: 75.8 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: 1.13
• LOG S: -2.92
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2