N3-benzyl-4-oxo-1-(propan-2-yl)-N5-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 772993
• 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)C(C)C)C(=O)NCc1ccccc1)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)Cc1ccsc1
• InChI: InChI=1S/C24H27N3O3S/c1-16(2)27-13-20(23(29)25-12-18-7-5-4-6-8-18)22(28)21(14-27)24(30)26-17(3)11-19-9-10-31-15-19/h4-10,13-17H,11-12H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: CAKGZYCICZXNDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3727598
• LogD (pH = 7.4): 3.37276
• Log P: 3.37276
• 摩尔折射率: 123.1697 cm^3
• 极化性: 46.7704 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.18
• LOG S: -7.1
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7