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

• ChemBase编号: 473032
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: n1c(oc(n1)CCC(=O)NC(C(=O)OC)CCSC)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H21N3O4S/c1-23-17(22)13(10-11-25-2)18-14(21)8-9-15-19-20-16(24-15)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,18,21)
• InChIKey: MMNKEHMYOYZMJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.09986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1881865
• LogD (pH = 7.4): 1.188179
• Log P: 1.1881866
• 摩尔折射率: 106.5744 cm^3
• 极化性: 37.356754 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: 0.16
• LOG S: -4.84
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8