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

• ChemBase编号: 467768
• 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)c2occc2)CCCOC)cc2c1cc(SC)cc2)c1cc(ccc1)C
• Canonical SMILES: COCCCN(C(=O)c1ccco1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C27H28N2O3S/c1-19-7-4-8-21(15-19)26-22(16-20-10-11-23(33-3)17-24(20)28-26)18-29(12-6-13-31-2)27(30)25-9-5-14-32-25/h4-5,7-11,14-17H,6,12-13,18H2,1-3H3
• InChIKey: KURFAJLOSLZPSR-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-2-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}furan-2-carboxamide
• 别名: N-(3-methoxypropyl)-N-{[2-(3-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): 5.3993526
• LogD (pH = 7.4): 5.4012866
• Log P: 5.401311
• 摩尔折射率: 134.3278 cm^3
• 极化性: 53.781635 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: -5.85
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7