N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 225785
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N2O4/c1-28-17-8-6-16(7-9-17)23(10-12-29-13-11-23)15-24-22(27)19-14-21(26)25-20-5-3-2-4-18(19)20/h2-9,14H,10-13,15H2,1H3,(H,24,27)(H,25,26)
• InChIKey: ACSVPIGPXFLNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide

登记号

• PubChem SID: 164281695
• PubChem CID: 71753557

理论计算性质

• Acid pKa: 13.371411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2808392
• LogD (pH = 7.4): 2.2808824
• Log P: 2.2808833
• 摩尔折射率: 112.2471 cm^3
• 极化性: 42.3185 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 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