N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 461486
• 分子式: C25H22N2O3
• 平均质量: 398.45378
• 单一同位素质量: 398.16304257
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)C2c3c(C(=O)C2)cccc3)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)C1CC(=O)c2c1cccc2)Nc1c(C)cccc1C
• InChI: InChI=1S/C25H22N2O3/c1-15-8-7-9-16(2)23(15)27-24(29)19-12-5-6-13-21(19)26-25(30)20-14-22(28)18-11-4-3-10-17(18)20/h3-13,20H,14H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: KYZMDMDXVZMVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-(2-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-3-oxoindane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.260838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.61233
• LogD (pH = 7.4): 4.612324
• Log P: 4.61233
• 摩尔折射率: 119.8588 cm^3
• 极化性: 43.943916 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.61
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4