N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-(2-phenylethyl)-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 547704
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1ccccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(n1cc(C(=O)NCCc2ccccc2)c(=O)c(c1)C(=O)N(CC(C)C)C)C
• InChI: InChI=1S/C23H31N3O3/c1-16(2)13-25(5)23(29)20-15-26(17(3)4)14-19(21(20)27)22(28)24-12-11-18-9-7-6-8-10-18/h6-10,14-17H,11-13H2,1-5H3,(H,24,28)
• InChIKey: SVRIPFBLUPEAIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9192486
• LogD (pH = 7.4): 2.9192493
• Log P: 2.9192493
• 摩尔折射率: 115.6734 cm^3
• 极化性: 44.047806 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.41
• LOG S: -5.86
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6