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

• ChemBase编号: 751594
• 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)NCCc1sccc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1cccs1)C1CCCCC1
• InChI: InChI=1S/C20H25N3O3S/c1-21-19(25)16-12-23(14-6-3-2-4-7-14)13-17(18(16)24)20(26)22-10-9-15-8-5-11-27-15/h5,8,11-14H,2-4,6-7,9-10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: DLOAHRACPDJFOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3900387
• LogD (pH = 7.4): 2.390039
• Log P: 2.390039
• 摩尔折射率: 105.8796 cm^3
• 极化性: 40.161926 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.1
• LOG S: -6.46
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6