N-[4-methoxy-2-(2-methylpropanamido)phenyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 732810
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C1(C(=O)Nc2c(NC(=O)C(C)C)cc(cc2)OC)c2c(C(=O)C1)cccc2
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C21H22N2O4/c1-12(2)20(25)23-18-10-13(27-3)8-9-17(18)22-21(26)16-11-19(24)15-7-5-4-6-14(15)16/h4-10,12,16H,11H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: TYLJCNUHYCWZFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-[2-(isobutyrylamino)-4-methoxyphenyl]-3-oxoindane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8171635
• LogD (pH = 7.4): 2.8171592
• Log P: 2.8171637
• 摩尔折射率: 104.7705 cm^3
• 极化性: 38.892483 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5