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

• ChemBase编号: 352947
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: COC(=O)C(NC(=O)CCc1nnc(o1)CCc1ccccc1)CCSC
• InChI: InChI=1S/C19H25N3O4S/c1-25-19(24)15(12-13-27-2)20-16(23)9-11-18-22-21-17(26-18)10-8-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,20,23)
• InChIKey: CVYIFIWVBISLJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5653894
• LogD (pH = 7.4): 1.5653756
• Log P: 1.5653896
• 摩尔折射率: 105.2364 cm^3
• 极化性: 40.20959 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 11.834175

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -5.41
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 10