N5-(2-methoxyethyl)-N3-methyl-1-(3-methylbutyl)-4-oxo-N3-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 438229
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H33N3O4/c1-18(2)10-14-27-16-20(23(29)25-12-15-31-4)22(28)21(17-27)24(30)26(3)13-11-19-8-6-5-7-9-19/h5-9,16-18H,10-15H2,1-4H3,(H,25,29)
• InChIKey: LYBODESMQQALPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.250106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4655054
• LogD (pH = 7.4): 2.4655056
• Log P: 2.4655056
• 摩尔折射率: 122.2275 cm^3
• 极化性: 46.5865 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -5.51
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9