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

• ChemBase编号: 535185
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NC(c1sccc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C23H23N3O3S/c1-3-11-24-22(28)18-14-26(13-17-8-5-4-6-9-17)15-19(21(18)27)23(29)25-16(2)20-10-7-12-30-20/h3-10,12,14-16H,1,11,13H2,2H3,(H,24,28)(H,25,29)
• InChIKey: DZDXDNIKAWNWKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.49737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1744049
• LogD (pH = 7.4): 3.1744049
• Log P: 3.174405
• 摩尔折射率: 118.1941 cm^3
• 极化性: 44.688957 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: 1.59
• LOG S: -6.68
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8