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

• ChemBase编号: 410503
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1c(noc1CCC(=O)NC1CCCCCCC1)C1COCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C17H27N3O3/c21-15(18-14-6-4-2-1-3-5-7-14)8-9-16-19-17(20-23-16)13-10-11-22-12-13/h13-14H,1-12H2,(H,18,21)
• InChIKey: YPBVWVHJTPRGLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3194823
• LogD (pH = 7.4): 2.3194823
• Log P: 2.3194823
• 摩尔折射率: 87.5633 cm^3
• 极化性: 33.46487 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.06
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5