1-cyclohexyl-N3-methyl-4-oxo-N5-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 651738
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NC(c1sccc1)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NC(c1cccs1)C)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3S/c1-13(17-9-6-10-27-17)22-20(26)16-12-23(14-7-4-3-5-8-14)11-15(18(16)24)19(25)21-2/h6,9-14H,3-5,7-8H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: VYABMVXVFXYKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-methyl-4-oxo-N5-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-methyl-4-oxo-N5-[1-(thiophen-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-methyl-4-oxo-N'-[1-(2-thienyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.521937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5179524
• LogD (pH = 7.4): 2.5179524
• Log P: 2.5179527
• 摩尔折射率: 105.433 cm^3
• 极化性: 40.161488 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -6.2
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5