1-(butan-2-yl)-N3-cyclohexyl-N3-methyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 817885
• 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)C(CC)C)C(=O)NCC=C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N(C1CCCCC1)C)C(CC)C
• InChI: InChI=1S/C21H31N3O3/c1-5-12-22-20(26)17-13-24(15(3)6-2)14-18(19(17)25)21(27)23(4)16-10-8-7-9-11-16/h5,13-16H,1,6-12H2,2-4H3,(H,22,26)
• InChIKey: PQQWOMGJVCUKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-cyclohexyl-N3-methyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-N3-methyl-4-oxo-N5-(prop-2-en-1-yl)-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N'-allyl-1-sec-butyl-N-cyclohexyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.316849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7148535
• LogD (pH = 7.4): 2.7148545
• Log P: 2.7148545
• 摩尔折射率: 107.2625 cm^3
• 极化性: 40.854614 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.19
• LOG S: -5.09
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6