N-(2,2-dimethyloxan-4-yl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 341953
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1nc(oc1CCC(=O)NC1CC(OCC1)(C)C)CCCCc1ccccc1
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-22(2)16-18(14-15-27-22)23-19(26)12-13-21-25-24-20(28-21)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H,23,26)
• InChIKey: IOPSNWKFRQATNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.065023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2687948
• LogD (pH = 7.4): 2.2687948
• Log P: 2.2687948
• 摩尔折射率: 109.5346 cm^3
• 极化性: 41.834797 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: 1.03
• LOG S: -5.72
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9