methyl 4-(methylsulfanyl)-2-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamido}butanoate

• ChemBase编号: 511048
• 分子式: C16H21N3O4S2
• 平均质量: 383.48564
• 单一同位素质量: 383.09734817
• SMILES: c1(nnc(o1)CCC(=O)NC(C(=O)OC)CCSC)c1sc(cc1)C
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C16H21N3O4S2/c1-10-4-5-12(25-10)15-19-18-14(23-15)7-6-13(20)17-11(8-9-24-3)16(21)22-2/h4-5,11H,6-9H2,1-3H3,(H,17,20)
• InChIKey: LLJVWPHJRIIFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(methylsulfanyl)-2-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamido}butanoate
• IUPAC传统名: methyl 4-(methylsulfanyl)-2-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamido}butanoate
• 别名: methyl N-{3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}methioninate

理论计算性质

JChem

• Acid pKa: 11.921111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6111953
• LogD (pH = 7.4): 1.611184
• Log P: 1.6111956
• 摩尔折射率: 108.5206 cm^3
• 极化性: 37.854336 Å^3
• 极化表面积: 94.32 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -5.35
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8