3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 634925
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(oc(n1)CCC(=O)NCCc1sccc1)C1CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)C1CCCCC1)NCCc1cccs1
• InChI: InChI=1S/C17H23N3O2S/c21-15(18-11-10-14-7-4-12-23-14)8-9-16-19-20-17(22-16)13-5-2-1-3-6-13/h4,7,12-13H,1-3,5-6,8-11H2,(H,18,21)
• InChIKey: VVFJRERKTKJZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-[2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.085526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.481929
• LogD (pH = 7.4): 2.481929
• Log P: 2.481929
• 摩尔折射率: 91.0473 cm^3
• 极化性: 34.37495 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.17
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7