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

• ChemBase编号: 599274
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C17H23N3O2S/c1-13-5-3-6-14(11-13)12-17-20-19-16(22-17)8-7-15(21)18-9-4-10-23-2/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,18,21)
• InChIKey: FRCWMCGYQNNVIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7984086
• LogD (pH = 7.4): 1.7984087
• Log P: 1.7984087
• 摩尔折射率: 95.0776 cm^3
• 极化性: 35.718025 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -5.05
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8