N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 635231
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-4-22-20(26)17-13-24(12-15(2)3)14-18(19(17)25)21(27)23-11-10-16-8-6-5-7-9-16/h8,13-15H,4-7,9-12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: HPPREYXSAPFGCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.106234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3411822
• LogD (pH = 7.4): 2.3411825
• Log P: 2.3411825
• 摩尔折射率: 108.2633 cm^3
• 极化性: 40.854614 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: 2.01
• LOG S: -6.22
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6