[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 434871
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: n1c(noc1C1CCC1)CN(Cc1nccs1)CC
• Canonical SMILES: CCN(Cc1nccs1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C13H18N4OS/c1-2-17(9-12-14-6-7-19-12)8-11-15-13(18-16-11)10-4-3-5-10/h6-7,10H,2-5,8-9H2,1H3
• InChIKey: MVSWBRVAEVFZAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3348234
• LogD (pH = 7.4): 2.3652241
• Log P: 2.3656259
• 摩尔折射率: 75.065 cm^3
• 极化性: 28.295488 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: 2.78
• LOG S: -2.6
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6