5-methoxy-N-[1-(2-methoxyethyl)-1H-indol-4-yl]-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 226046
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)Nc1c2ccn(c2ccc1)CCOC
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)c1cc(=O)c(cn1C)OC
• InChI: InChI=1S/C19H21N3O4/c1-21-12-18(26-3)17(23)11-16(21)19(24)20-14-5-4-6-15-13(14)7-8-22(15)9-10-25-2/h4-8,11-12H,9-10H2,1-3H3,(H,20,24)
• InChIKey: JRFZGLYTYKRLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[1-(2-methoxyethyl)-1H-indol-4-yl]-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[1-(2-methoxyethyl)indol-4-yl]-1-methyl-4-oxopyridine-2-carboxamide

登记号

• PubChem SID: 164281956
• PubChem CID: 71692030

理论计算性质

• Acid pKa: 12.538296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8601935
• LogD (pH = 7.4): 1.8601906
• Log P: 1.8601936
• 摩尔折射率: 102.239 cm^3
• 极化性: 38.285397 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 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