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

• ChemBase编号: 742150
• 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)CC(C)C)C(=O)NCC(c1ccccc1)C)C(=O)NC(C)C
• Canonical SMILES: CC(c1ccccc1)CNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C23H31N3O3/c1-15(2)12-26-13-19(21(27)20(14-26)23(29)25-16(3)4)22(28)24-11-17(5)18-9-7-6-8-10-18/h6-10,13-17H,11-12H2,1-5H3,(H,24,28)(H,25,29)
• InChIKey: GGXRSSWPCOSANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0880575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0605457
• LogD (pH = 7.4): 3.060546
• Log P: 3.060546
• 摩尔折射率: 115.2483 cm^3
• 极化性: 44.047367 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: 2.12
• LOG S: -6.4
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6