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

• ChemBase编号: 613548
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C21H27N3O4/c1-5-22-20(26)16-12-24(11-14(2)3)13-17(19(16)25)21(27)23-10-15-8-6-7-9-18(15)28-4/h6-9,12-14H,5,10-11H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: PUIIGCICPZIYBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.767518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8326654
• LogD (pH = 7.4): 1.8326657
• Log P: 1.8326657
• 摩尔折射率: 108.0661 cm^3
• 极化性: 41.051723 Å^3
• 极化表面积: 87.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -5.35
• 极化表面积: 89.43 Å^2