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

• ChemBase编号: 613112
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: n1c(noc1CNCc1nc(cs1)CC)c1c(C)cccc1
• Canonical SMILES: CCc1csc(n1)CNCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C16H18N4OS/c1-3-12-10-22-15(18-12)9-17-8-14-19-16(20-21-14)13-7-5-4-6-11(13)2/h4-7,10,17H,3,8-9H2,1-2H3
• InChIKey: PZYSTEXGHXRBBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4166794
• LogD (pH = 7.4): 3.6610887
• Log P: 3.665294
• 摩尔折射率: 98.0678 cm^3
• 极化性: 33.6545 Å^3
• 极化表面积: 63.84 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: 1
• Log P: 1.69
• LOG S: -1.93
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6