5-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 225893
• 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)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cc(=O)c(cn1C)OC)c[nH]2
• InChI: InChI=1S/C19H21N3O4/c1-22-11-18(26-3)17(23)9-16(22)19(24)20-7-6-12-10-21-15-5-4-13(25-2)8-14(12)15/h4-5,8-11,21H,6-7H2,1-3H3,(H,20,24)
• InChIKey: UUYDQGJMXHPVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-methyl-4-oxopyridine-2-carboxamide

登记号

• PubChem SID: 164281803
• PubChem CID: 71691904

理论计算性质

• Acid pKa: 15.188235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5213686
• LogD (pH = 7.4): 1.5213873
• Log P: 1.5213876
• 摩尔折射率: 100.5712 cm^3
• 极化性: 38.357307 Å^3
• 极化表面积: 83.66 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