N3-benzyl-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 641653
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCc1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-4-21-19(25)16-12-23(11-14(2)3)13-17(18(16)24)20(26)22-10-15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: OZHJAHAXZFKYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-N5-ethyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-benzyl-N'-ethyl-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.980768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9903367
• LogD (pH = 7.4): 1.9903369
• Log P: 1.9903369
• 摩尔折射率: 101.6029 cm^3
• 极化性: 38.524105 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: 1.28
• LOG S: -5.44
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5