N3-ethyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 393156
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C26H31N3O4/c1-6-27-25(31)22-14-29(13-16(2)3)15-23(24(22)30)26(32)28-17(4)18-7-8-20-12-21(33-5)10-9-19(20)11-18/h7-12,14-17H,6,13H2,1-5H3,(H,27,31)(H,28,32)
• InChIKey: FTPCQGTZCJQKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-N5-[1-(6-methoxynaphthalen-2-yl)ethyl]-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-ethyl-1-isobutyl-N'-[1-(6-methoxy-2-naphthyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.126933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.238717
• LogD (pH = 7.4): 3.2387173
• Log P: 3.2387173
• 摩尔折射率: 128.9351 cm^3
• 极化性: 50.380337 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -6.77
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5