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

• ChemBase编号: 774786
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C23H26N4O3S/c1-4-24-22(29)18-12-27(11-10-17-8-6-5-7-9-17)13-19(21(18)28)23(30)25-15(2)20-14-31-16(3)26-20/h5-9,12-15H,4,10-11H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: KELDKRVLJAJJDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.009791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1904056
• LogD (pH = 7.4): 2.19125
• Log P: 2.1912618
• 摩尔折射率: 120.8471 cm^3
• 极化性: 45.75562 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -6.71
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7