2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase编号: 792227
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)C(=O)NC(C)C)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: CC(NC(=O)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C
• InChI: InChI=1S/C21H24N2O4/c1-13(2)22-20(25)21(26)23-8-9-27-19-16(12-23)10-15(11-18(19)24)17-7-5-4-6-14(17)3/h4-7,10-11,13,24H,8-9,12H2,1-3H3,(H,22,25)
• InChIKey: LCUAWHFQWNVCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxo-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-isopropyl-2-oxoacetamide
• 别名: 2-[9-hydroxy-7-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-isopropyl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.643901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8191018
• LogD (pH = 7.4): 2.8166802
• Log P: 2.8191328
• 摩尔折射率: 103.2056 cm^3
• 极化性: 40.729294 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.57
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3