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

• ChemBase编号: 862289
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N4O3/c1-4-24-22(29)18-13-27(12-15(2)3)14-19(21(18)28)23(30)25-10-9-16-11-26-20-8-6-5-7-17(16)20/h5-8,11,13-15,26H,4,9-10,12H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: XWUZAAPPLOJWRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127549
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.37776
• LogD (pH = 7.4): 2.3777602
• Log P: 2.3777602
• 摩尔折射率: 117.4444 cm^3
• 极化性: 45.565113 Å^3
• 极化表面积: 94.3 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: 3
• Log P: 1.4
• LOG S: -6.99
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 6