N3-ethyl-N5-[(3-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 627819
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCc1cc(ccc1)C
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-5-22-20(26)17-12-24(11-14(2)3)13-18(19(17)25)21(27)23-10-16-8-6-7-15(4)9-16/h6-9,12-14H,5,10-11H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: IHGNTEBOVQFZSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N5-[(3-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-N5-[(3-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-ethyl-1-isobutyl-N'-(3-methylbenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.017041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.503758
• LogD (pH = 7.4): 2.5037582
• Log P: 2.5037582
• 摩尔折射率: 106.6441 cm^3
• 极化性: 40.287308 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -6.04
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5