1-methyl-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 609760
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1cn(c(=O)cc1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(=O)n(c2)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H21N3O2/c1-11-7-15(18-16(8-11)12(2)13(3)21-18)9-20-19(24)14-5-6-17(23)22(4)10-14/h5-8,10,21H,9H2,1-4H3,(H,20,24)
• InChIKey: INXGMSFXSIZWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.622148
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.141964
• LogD (pH = 7.4): 2.1419644
• Log P: 2.1419644
• 摩尔折射率: 96.5913 cm^3
• 极化性: 36.760746 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.1
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 3