1-benzyl-N3-cyclopropyl-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 394889
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCc1c(C)cccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCc1ccccc1C
• InChI: InChI=1S/C25H25N3O3/c1-17-7-5-6-10-19(17)13-26-24(30)21-15-28(14-18-8-3-2-4-9-18)16-22(23(21)29)25(31)27-20-11-12-20/h2-10,15-16,20H,11-14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: FDCPYTRRJXJSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-cyclopropyl-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-cyclopropyl-N5-[(2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-cyclopropyl-N'-(2-methylbenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.782421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0926845
• LogD (pH = 7.4): 3.0926847
• Log P: 3.0926847
• 摩尔折射率: 119.9751 cm^3
• 极化性: 45.465572 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -6.9
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7