N-{3-[ethyl(phenyl)carbamoyl]phenyl}-2-methylpyridine-3-carboxamide

• ChemBase编号: 464663
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C(=O)(N(c1ccccc1)CC)c1cc(NC(=O)c2c(nccc2)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)c1cccnc1C)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-3-25(19-11-5-4-6-12-19)22(27)17-9-7-10-18(15-17)24-21(26)20-13-8-14-23-16(20)2/h4-15H,3H2,1-2H3,(H,24,26)
• InChIKey: CHGCCDBSHLKEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[ethyl(phenyl)carbamoyl]phenyl}-2-methylpyridine-3-carboxamide
• IUPAC传统名: N-{3-[ethyl(phenyl)carbamoyl]phenyl}-2-methylpyridine-3-carboxamide
• 别名: N-(3-{[ethyl(phenyl)amino]carbonyl}phenyl)-2-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.445218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2541456
• LogD (pH = 7.4): 3.291089
• Log P: 3.291587
• 摩尔折射率: 107.4241 cm^3
• 极化性: 40.09719 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.37
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5