N3-[(5-chlorothiophen-2-yl)methyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 525736
• 分子式: C21H20ClN3O3S
• 平均质量: 429.9198
• 单一同位素质量: 429.0913902
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C21H20ClN3O3S/c1-23-20(27)16-12-25(10-9-14-5-3-2-4-6-14)13-17(19(16)26)21(28)24-11-15-7-8-18(22)29-15/h2-8,12-13H,9-11H2,1H3,(H,23,27)(H,24,28)
• InChIKey: YBOSMNIFWCZMQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2148285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0852818
• LogD (pH = 7.4): 3.0852816
• Log P: 3.085282
• 摩尔折射率: 113.3323 cm^3
• 极化性: 43.140938 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: 1.79
• LOG S: -7.2
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7