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

• ChemBase编号: 662064
• 分子式: C13H20N4OS2
• 平均质量: 312.4541
• 单一同位素质量: 312.10785328
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(no1)CSC)C)C
• Canonical SMILES: CSCc1noc(n1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C13H20N4OS2/c1-8(13-9(2)20-10(3)14-13)17(4)6-12-15-11(7-19-5)16-18-12/h8H,6-7H2,1-5H3
• InChIKey: LCJOINNUXUVXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-({3-[(methylthio)methyl]-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): 2.605706
• LogD (pH = 7.4): 2.82706
• Log P: 2.8307576
• 摩尔折射率: 84.9381 cm^3
• 极化性: 31.995438 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: 2.18
• LOG S: -2.33
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6