1-benzyl-N3-ethyl-4-oxo-N5-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 643834
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCc1cscc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1cscc1
• InChI: InChI=1S/C21H21N3O3S/c1-2-22-20(26)17-12-24(11-15-6-4-3-5-7-15)13-18(19(17)25)21(27)23-10-16-8-9-28-14-16/h3-9,12-14H,2,10-11H2,1H3,(H,22,26)(H,23,27)
• InChIKey: CKTGWLCRZXZAEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.758701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2509487
• LogD (pH = 7.4): 2.250949
• Log P: 2.250949
• 摩尔折射率: 109.5771 cm^3
• 极化性: 41.254295 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -6.24
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6