ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 460663
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(ncc(s1)CN(Cc1nc(on1)C)CC)c1c(C)cccc1
• Canonical SMILES: CCN(Cc1cnc(s1)c1ccccc1C)Cc1noc(n1)C
• InChI: InChI=1S/C17H20N4OS/c1-4-21(11-16-19-13(3)22-20-16)10-14-9-18-17(23-14)15-8-6-5-7-12(15)2/h5-9H,4,10-11H2,1-3H3
• InChIKey: SAKRUVLQJXZHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4587898
• LogD (pH = 7.4): 3.7823772
• Log P: 3.7885501
• 摩尔折射率: 103.6647 cm^3
• 极化性: 35.496685 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.95
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6