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

• ChemBase编号: 863839
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(no1)CCC(C)C)C)C
• Canonical SMILES: CC(CCc1noc(n1)CN(C(c1nc(sc1C)C)C)C)C
• InChI: InChI=1S/C16H26N4OS/c1-10(2)7-8-14-18-15(21-19-14)9-20(6)11(3)16-12(4)22-13(5)17-16/h10-11H,7-9H2,1-6H3
• InChIKey: OXDSLFGRZWQAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-{[3-(3-methylbutyl)-1,2,4-oxadiazol-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): 3.835052
• LogD (pH = 7.4): 4.0723658
• Log P: 4.0764117
• 摩尔折射率: 90.8354 cm^3
• 极化性: 34.357628 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.1
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6