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

• ChemBase编号: 652404
• 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)C(CC)C)C(=O)NCC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCCc1c[nH]c2c1cccc2)C(CC)C
• InChI: InChI=1S/C23H28N4O3/c1-4-15(3)27-13-18(22(29)24-5-2)21(28)19(14-27)23(30)25-11-10-16-12-26-20-9-7-6-8-17(16)20/h6-9,12-15,26H,4-5,10-11H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: XBWYZMVMHWFDIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127459
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.429362
• LogD (pH = 7.4): 2.4293623
• Log P: 2.4293623
• 摩尔折射率: 117.3916 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: 1.31
• LOG S: -7.13
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 6