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

• ChemBase编号: 770516
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-5-21-19(25)16-12-23(11-14(2)3)13-17(18(16)24)20(26)22(4)15-9-7-6-8-10-15/h12-15H,5-11H2,1-4H3,(H,21,25)
• InChIKey: CFMISIOGWDWILA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2888093
• LogD (pH = 7.4): 2.2888105
• Log P: 2.2888105
• 摩尔折射率: 102.9012 cm^3
• 极化性: 39.259174 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.86
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4