N-[3-(1H-indol-1-yl)propyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 791235
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c1-13-11-17(22)15(12-20-13)18(23)19-8-4-9-21-10-7-14-5-2-3-6-16(14)21/h2-3,5-7,10-12H,4,8-9H2,1H3,(H,19,23)(H,20,22)
• InChIKey: QMDMXWZOWFAVJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-1-yl)propyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(indol-1-yl)propyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[3-(1H-indol-1-yl)propyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.132571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6639193
• LogD (pH = 7.4): 1.6639119
• Log P: 1.6639196
• 摩尔折射率: 91.1663 cm^3
• 极化性: 35.158848 Å^3
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.46
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 5