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

• ChemBase编号: 643481
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C18H25N3O3S/c1-23-15-7-4-14(5-8-15)6-10-17-20-21-18(24-17)11-9-16(22)19-12-3-13-25-2/h4-5,7-8H,3,6,9-13H2,1-2H3,(H,19,22)
• InChIKey: YQFKIZROBXBFMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5718846
• LogD (pH = 7.4): 1.5718848
• Log P: 1.5718848
• 摩尔折射率: 101.1006 cm^3
• 极化性: 38.252827 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -4.77
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9