1-benzyl-N3-methyl-4-oxo-N5-(prop-2-en-1-yl)-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 509809
• 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)N(Cc1sccc1)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C23H23N3O3S/c1-3-11-24-22(28)19-15-26(13-17-8-5-4-6-9-17)16-20(21(19)27)23(29)25(2)14-18-10-7-12-30-18/h3-10,12,15-16H,1,11,13-14H2,2H3,(H,24,28)
• InChIKey: JISMMRDIECWFHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.985901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9815059
• LogD (pH = 7.4): 2.981506
• Log P: 2.981506
• 摩尔折射率: 118.672 cm^3
• 极化性: 44.689034 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: 1.2
• LOG S: -5.66
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 8