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

• ChemBase编号: 580905
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)CCc1nnc(o1)CCC1CCCCC1)C
• InChI: InChI=1S/C17H29N3O3/c1-13(12-22-2)18-15(21)9-11-17-20-19-16(23-17)10-8-14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3,(H,18,21)
• InChIKey: YEUDZVVNHVOLFY-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-(1-methoxypropan-2-yl)propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(1-methoxypropan-2-yl)propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-methoxy-1-methylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.778947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.558683
• LogD (pH = 7.4): 1.558683
• Log P: 1.558683
• 摩尔折射率: 89.3178 cm^3
• 极化性: 34.183556 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.06
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8