5-methoxy-N-(6-methoxypyridin-3-yl)-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 227998
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)c1cn(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C17H17N3O3/c1-20-10-14(13-8-12(22-2)5-6-15(13)20)17(21)19-11-4-7-16(23-3)18-9-11/h4-10H,1-3H3,(H,19,21)
• InChIKey: LSHGQMYPTLVOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(6-methoxypyridin-3-yl)-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: 5-methoxy-N-(6-methoxypyridin-3-yl)-1-methylindole-3-carboxamide

登记号

• PubChem SID: 164283908
• PubChem CID: 71755116

理论计算性质

• Acid pKa: 10.932212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4488616
• LogD (pH = 7.4): 2.4488866
• Log P: 2.4490113
• 摩尔折射率: 88.6577 cm^3
• 极化性: 34.04597 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds