5-cyclobutyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 819048
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: o1c(nnc1NCCc1nc(sc1)c1cnccc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5OS/c1-3-11(4-1)14-20-21-16(22-14)18-8-6-13-10-23-15(19-13)12-5-2-7-17-9-12/h2,5,7,9-11H,1,3-4,6,8H2,(H,18,21)
• InChIKey: TZMSJNMFFBQVFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.829357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9558535
• LogD (pH = 7.4): 1.9678209
• Log P: 1.9679916
• 摩尔折射率: 100.0345 cm^3
• 极化性: 33.510937 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.66
• LOG S: -3.97
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6