3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-3-yl)propanamide

• ChemBase编号: 825690
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)NC1CCOC1
• Canonical SMILES: O=C(NC1COCC1)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C17H27N3O3/c21-15(18-14-10-11-22-12-14)7-9-17-20-19-16(23-17)8-6-13-4-2-1-3-5-13/h13-14H,1-12H2,(H,18,21)
• InChIKey: JKWRGGVBXSVJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-3-yl)propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(oxolan-3-yl)propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(tetrahydro-3-furanyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.653402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0903099
• LogD (pH = 7.4): 1.0903099
• Log P: 1.09031
• 摩尔折射率: 87.4656 cm^3
• 极化性: 33.46575 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -3.82
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7