methyl 6-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate

• ChemBase编号: 224143
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c12c(=O)n(ccc1nc(c(c2)C(=O)OC)C)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCn1ccc3c(c1=O)cc(c(n3)C)C(=O)OC)c[nH]2
• InChI: InChI=1S/C22H21N3O4/c1-13-16(22(27)29-3)11-18-20(24-13)7-9-25(21(18)26)8-6-14-12-23-19-5-4-15(28-2)10-17(14)19/h4-5,7,9-12,23H,6,8H2,1-3H3
• InChIKey: MDUHORXJKIXDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate

登记号

• PubChem SID: 164280053
• PubChem CID: 43864565

理论计算性质

• Acid pKa: 16.483946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6523576
• LogD (pH = 7.4): 2.6529589
• Log P: 2.6529667
• 摩尔折射率: 109.2626 cm^3
• 极化性: 42.231285 Å^3
• 极化表面积: 84.52 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