6-methoxy-N-[3-(2-methoxyphenyl)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 511298
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c12C(C(=O)NCCCc3c(OC)cccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCc1ccccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-26-15-9-10-18-16(12-15)17(13-20(24)23-18)21(25)22-11-5-7-14-6-3-4-8-19(14)27-2/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: AMOAKJBGAFPWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[3-(2-methoxyphenyl)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-[3-(2-methoxyphenyl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-[3-(2-methoxyphenyl)propyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.186158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2984571
• LogD (pH = 7.4): 2.2984571
• Log P: 2.2984574
• 摩尔折射率: 104.0397 cm^3
• 极化性: 39.524044 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7