N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 764497
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)Nc1cc(C(=O)Nc2c(cccc2C)C)ccc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)Nc1cccc(c1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C25H27N3O3/c1-6-21-17(4)13-20(25(31)28(21)5)24(30)26-19-12-8-11-18(14-19)23(29)27-22-15(2)9-7-10-16(22)3/h7-14H,6H2,1-5H3,(H,26,30)(H,27,29)
• InChIKey: JCIWYOKFYISVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{3-[(2,6-dimethylphenyl)carbamoyl]phenyl}-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-(3-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.926224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.348767
• LogD (pH = 7.4): 4.348766
• Log P: 4.348767
• 摩尔折射率: 127.5346 cm^3
• 极化性: 46.0736 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.7
• LOG S: -4.55
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5