methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 741271
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: n1c(c(cc2c1c(ccc2)C)CN(Cc1nc(on1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2cccc(c2nc1c1cccs1)C)Cc1noc(n1)C
• InChI: InChI=1S/C20H20N4OS/c1-13-6-4-7-15-10-16(11-24(3)12-18-21-14(2)25-23-18)20(22-19(13)15)17-8-5-9-26-17/h4-10H,11-12H2,1-3H3
• InChIKey: WIMIBOUUCOPBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.791995
• LogD (pH = 7.4): 4.44758
• Log P: 4.467565
• 摩尔折射率: 104.3974 cm^3
• 极化性: 41.854534 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.1
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5