N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 860944
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)c2cnccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1cccnc1)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H19N3O2/c1-14-7-5-8-15(2)19(14)24-21(26)17-10-3-4-11-18(17)23-20(25)16-9-6-12-22-13-16/h3-13H,1-2H3,(H,23,25)(H,24,26)
• InChIKey: GTZDOWLDWNTTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}pyridine-3-carboxamide
• 别名: N-(2-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 11.964431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9622447
• LogD (pH = 7.4): 3.9661245
• Log P: 3.9661858
• 摩尔折射率: 105.0505 cm^3
• 极化性: 38.178505 Å^3
• 极化表面积: 71.09 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: 2.51
• LOG S: -3.86
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4