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

• ChemBase编号: 424111
• 分子式: C22H22ClN3O3S
• 平均质量: 443.94638
• 单一同位素质量: 443.10704026
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C22H22ClN3O3S/c1-2-24-21(28)17-13-26(11-10-15-6-4-3-5-7-15)14-18(20(17)27)22(29)25-12-16-8-9-19(23)30-16/h3-9,13-14H,2,10-12H2,1H3,(H,24,28)(H,25,29)
• InChIKey: ZGSJLDGYJKCBSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4420898
• LogD (pH = 7.4): 3.4420896
• Log P: 3.44209
• 摩尔折射率: 118.0809 cm^3
• 极化性: 44.974583 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: 2.32
• LOG S: -7.72
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7