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

• ChemBase编号: 830500
• 分子式: C25H26ClN3O3
• 平均质量: 451.94524
• 单一同位素质量: 451.16626939
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C25H26ClN3O3/c1-3-27-24(31)20-15-29(14-13-18-9-5-4-6-10-18)16-21(23(20)30)25(32)28-17(2)19-11-7-8-12-22(19)26/h4-12,15-17H,3,13-14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: WLMYYBVCQICHQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.404344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7797875
• LogD (pH = 7.4): 3.7797873
• Log P: 3.7797878
• 摩尔折射率: 126.4499 cm^3
• 极化性: 48.068546 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: 2.94
• LOG S: -7.67
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7