N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 191316
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2c(=O)[nH]c3c(c2O)CCCC3)ccc1OC
• InChI: InChI=1S/C20H24N2O5/c1-26-15-8-7-12(11-16(15)27-2)9-10-21-19(24)17-18(23)13-5-3-4-6-14(13)22-20(17)25/h7-8,11H,3-6,9-10H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: QHDMEVKSLCVPOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

登记号

• PubChem SID: 164247226
• PubChem CID: 54679424

理论计算性质

• Acid pKa: 7.5333443
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2644105
• LogD (pH = 7.4): 1.0290221
• Log P: 1.2684158
• 摩尔折射率: 102.4487 cm^3
• 极化性: 38.591473 Å^3
• 极化表面积: 96.89 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