N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 708326
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(C(=O)NCc2cc3c(c([nH]c3cc2)C)C)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H17N3O2/c1-10-11(2)20-15-5-3-12(7-14(10)15)8-19-17(22)13-4-6-16(21)18-9-13/h3-7,9,20H,8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: NKLFJSPYNFLMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 1.4048635
• LogD (pH = 7.4): 1.4046175
• Log P: 1.404867
• 摩尔折射率: 86.6534 cm^3
• 极化性: 33.15103 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.588016
• 质子受体: 2

Provided by Chembridge

• 质子供体: 3
• Log P: 0.99
• LOG S: -2.2
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2