5-cyclobutyl-N-[2-(3-methylthiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 422193
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: o1c(nnc1NCCc1c(ccs1)C)C1CCC1
• Canonical SMILES: Cc1ccsc1CCNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C13H17N3OS/c1-9-6-8-18-11(9)5-7-14-13-16-15-12(17-13)10-3-2-4-10/h6,8,10H,2-5,7H2,1H3,(H,14,16)
• InChIKey: BMYNIHKHUDWZGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.867365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8985791
• LogD (pH = 7.4): 2.8985662
• Log P: 2.8985803
• 摩尔折射率: 74.5007 cm^3
• 极化性: 26.776031 Å^3
• 极化表面积: 50.95 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.18
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5