N3-ethyl-N5-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 757336
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCCC(C)C
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCC(C)C
• InChI: InChI=1S/C18H29N3O3/c1-6-19-17(23)14-10-21(9-13(4)5)11-15(16(14)22)18(24)20-8-7-12(2)3/h10-13H,6-9H2,1-5H3,(H,19,23)(H,20,24)
• InChIKey: PGHRQUCMEDUKPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1076975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8767816
• LogD (pH = 7.4): 1.876782
• Log P: 1.876782
• 摩尔折射率: 95.4125 cm^3
• 极化性: 36.30626 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -5.2
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5