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

• ChemBase编号: 847402
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N(C(c1sccc1)C)C
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C24H27N3O3S/c1-17(21-12-8-14-31-21)26(3)24(30)20-16-27(15-19(22(20)28)23(29)25-2)13-7-11-18-9-5-4-6-10-18/h4-6,8-10,12,14-17H,7,11,13H2,1-3H3,(H,25,29)
• InChIKey: DGHNSFCTQATFPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.245878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.400061
• LogD (pH = 7.4): 3.4000611
• Log P: 3.4000611
• 摩尔折射率: 123.2841 cm^3
• 极化性: 46.698833 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -6.33
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 8