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

• ChemBase编号: 578348
• 分子式: C25H24N2O2S2
• 平均质量: 448.60026
• 单一同位素质量: 448.12792002
• SMILES: n1c(c(CN(C(=O)C)Cc2ccc(cc2)OC)cc2c1cc(SC)cc2)c1sccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)Cc1cc2ccc(cc2nc1c1cccs1)SC
• InChI: InChI=1S/C25H24N2O2S2/c1-17(28)27(15-18-6-9-21(29-2)10-7-18)16-20-13-19-8-11-22(30-3)14-23(19)26-25(20)24-5-4-12-31-24/h4-14H,15-16H2,1-3H3
• InChIKey: FRRLVSHSVDPDDM-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}acetamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• 别名: N-(4-methoxybenzyl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3042707
• LogD (pH = 7.4): 5.3044324
• Log P: 5.3044343
• 摩尔折射率: 128.282 cm^3
• 极化性: 52.173027 Å^3
• 极化表面积: 42.43 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: 4.59
• LOG S: -5.79
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5