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

• ChemBase编号: 453077
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(C(c1cccs1)C)C)C1CCCCC1
• InChI: InChI=1S/C21H27N3O3S/c1-14(18-10-7-11-28-18)23(3)21(27)17-13-24(15-8-5-4-6-9-15)12-16(19(17)25)20(26)22-2/h7,10-15H,4-6,8-9H2,1-3H3,(H,22,26)
• InChIKey: GAODXLJUAASIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7416284
• LogD (pH = 7.4): 2.741629
• Log P: 2.741629
• 摩尔折射率: 110.3297 cm^3
• 极化性: 41.996834 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.2
• LOG S: -5.94
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5