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

• ChemBase编号: 824057
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: n1c(noc1CNC(Cc1sccc1)C)c1c(C)cccc1
• Canonical SMILES: CC(Cc1cccs1)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H19N3OS/c1-12-6-3-4-8-15(12)17-19-16(21-20-17)11-18-13(2)10-14-7-5-9-22-14/h3-9,13,18H,10-11H2,1-2H3
• InChIKey: CUFBPNONKZGKGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4976056
• LogD (pH = 7.4): 4.1926455
• Log P: 4.6609263
• 摩尔折射率: 100.4881 cm^3
• 极化性: 34.53155 Å^3
• 极化表面积: 50.95 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.22
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6