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

• ChemBase编号: 695859
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(Cn1cc(C(=O)N(CCc2ccccc2)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C23H31N3O3/c1-16(2)13-26-14-19(22(28)24-17(3)4)21(27)20(15-26)23(29)25(5)12-11-18-9-7-6-8-10-18/h6-10,14-17H,11-13H2,1-5H3,(H,24,28)
• InChIKey: GGZFYODXXWKFFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.296336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9192488
• 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: -5.55
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6