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

• ChemBase编号: 580223
• 分子式: C26H26N2O3S
• 平均质量: 446.56124
• 单一同位素质量: 446.1664137
• SMILES: n1c(c(CN(C(=O)c2occc2)CCOC)cc2c1cc(SC)cc2)c1c(C)cccc1
• Canonical SMILES: COCCN(C(=O)c1ccco1)Cc1cc2ccc(cc2nc1c1ccccc1C)SC
• InChI: InChI=1S/C26H26N2O3S/c1-18-7-4-5-8-22(18)25-20(15-19-10-11-21(32-3)16-23(19)27-25)17-28(12-14-30-2)26(29)24-9-6-13-31-24/h4-11,13,15-16H,12,14,17H2,1-3H3
• InChIKey: CNNBMEMRYXGHBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.340194
• LogD (pH = 7.4): 5.3413367
• Log P: 5.3413515
• 摩尔折射率: 129.4624 cm^3
• 极化性: 51.93548 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -6.08
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6