3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide

• ChemBase编号: 373416
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)CCc1nnc(o1)CCc1cccc(c1)OC
• InChI: InChI=1S/C17H23N3O3S/c1-22-14-5-3-4-13(12-14)6-8-16-19-20-17(23-16)9-7-15(21)18-10-11-24-2/h3-5,12H,6-11H2,1-2H3,(H,18,21)
• InChIKey: RBRZQFVZGSOOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide
• IUPAC传统名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide
• 别名: 3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[2-(methylthio)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.954769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3560175
• LogD (pH = 7.4): 1.3560176
• Log P: 1.3560176
• 摩尔折射率: 96.3892 cm^3
• 极化性: 36.41789 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -4.36
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8