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

• ChemBase编号: 463806
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)CCc1nnc(o1)CCC1CCCCC1)O
• InChI: InChI=1S/C17H29N3O3/c1-2-14(21)12-18-15(22)9-11-17-20-19-16(23-17)10-8-13-6-4-3-5-7-13/h13-14,21H,2-12H2,1H3,(H,18,22)
• InChIKey: LGYKDSRVWPGEPW-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-(2-hydroxybutyl)propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxybutyl)propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxybutyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.5823555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4380789
• LogD (pH = 7.4): 1.438079
• Log P: 1.438079
• 摩尔折射率: 89.0906 cm^3
• 极化性: 34.11308 Å^3
• 极化表面积: 88.25 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: 2
• Log P: 1.05
• LOG S: -4.1
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 8