N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 428806
• 分子式: C26H26N2O2S2
• 平均质量: 462.62684
• 单一同位素质量: 462.14357008
• SMILES: n1c(c(CN(C(=O)CC)Cc2ccc(cc2)OC)cc2c1cc(SC)cc2)c1sccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC)Cc1cc2ccc(cc2nc1c1cccs1)SC
• InChI: InChI=1S/C26H26N2O2S2/c1-4-25(29)28(16-18-7-10-21(30-2)11-8-18)17-20-14-19-9-12-22(31-3)15-23(19)27-26(20)24-6-5-13-32-24/h5-15H,4,16-17H2,1-3H3
• InChIKey: NFZWNQUFIFYKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-(4-methoxybenzyl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0048065
• LogD (pH = 7.4): 6.004968
• Log P: 6.00497
• 摩尔折射率: 132.9089 cm^3
• 极化性: 54.019245 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 5.12
• LOG S: -5.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5