1-benzyl-N3-ethyl-4-oxo-N5-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 701084
• 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)NCc1sccc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1cccs1
• InChI: InChI=1S/C21H21N3O3S/c1-2-22-20(26)17-13-24(12-15-7-4-3-5-8-15)14-18(19(17)25)21(27)23-11-16-9-6-10-28-16/h3-10,13-14H,2,11-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: PYOGVZSAAQCXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.939184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.383388
• LogD (pH = 7.4): 2.383388
• Log P: 2.3833883
• 摩尔折射率: 109.3612 cm^3
• 极化性: 41.256912 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: -6.32
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6