N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 578553
• 分子式: C25H23ClN2O2S
• 平均质量: 450.98032
• 单一同位素质量: 450.11687667
• SMILES: n1c(c(CN(C(=O)CC)Cc2occc2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CC)Cc1ccco1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H23ClN2O2S/c1-3-24(29)28(16-21-5-4-12-30-21)15-19-13-18-8-11-22(31-2)14-23(18)27-25(19)17-6-9-20(26)10-7-17/h4-14H,3,15-16H2,1-2H3
• InChIKey: ONSUJOJVXJVSOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)propanamide
• 别名: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.0478487
• LogD (pH = 7.4): 6.0497603
• Log P: 6.0497847
• 摩尔折射率: 126.7515 cm^3
• 极化性: 51.538807 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.21
• LOG S: -5.95
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5