N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}furan-3-carboxamide

• ChemBase编号: 859566
• 分子式: C27H28N2O3S
• 平均质量: 460.58782
• 单一同位素质量: 460.18206377
• SMILES: n1c(c(CN(C(=O)c2cocc2)CCCOC)cc2c1cc(SC)cc2)c1cc(ccc1)C
• Canonical SMILES: COCCCN(C(=O)c1cocc1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C27H28N2O3S/c1-19-6-4-7-21(14-19)26-23(15-20-8-9-24(33-3)16-25(20)28-26)17-29(11-5-12-31-2)27(30)22-10-13-32-18-22/h4,6-10,13-16,18H,5,11-12,17H2,1-3H3
• InChIKey: SFHFRZHHZSHAMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}furan-3-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}furan-3-carboxamide
• 别名: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylthio)-3-quinolinyl]methyl}-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.479351
• LogD (pH = 7.4): 5.481285
• Log P: 5.48131
• 摩尔折射率: 134.4503 cm^3
• 极化性: 53.778057 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.16
• LOG S: -4.93
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7