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

• ChemBase编号: 599665
• 分子式: C11H16N4OS
• 平均质量: 252.33594
• 单一同位素质量: 252.10448215
• SMILES: n1c(onc1CCN(C)C)Cc1nc(sc1)C
• Canonical SMILES: CN(CCc1noc(n1)Cc1csc(n1)C)C
• InChI: InChI=1S/C11H16N4OS/c1-8-12-9(7-17-8)6-11-13-10(14-16-11)4-5-15(2)3/h7H,4-6H2,1-3H3
• InChIKey: KRYWZGZZZFOBRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0550588
• LogD (pH = 7.4): 0.7362215
• Log P: 1.5801927
• 摩尔折射率: 67.8666 cm^3
• 极化性: 25.192549 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: 0.58
• LOG S: -0.53
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5