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

• ChemBase编号: 318975
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(nnc(o1)CCC(=O)N[C@H](C(=O)OC)c1ccccc1)c1sc(cc1)C
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C19H19N3O4S/c1-12-8-9-14(27-12)18-22-21-16(26-18)11-10-15(23)20-17(19(24)25-2)13-6-4-3-5-7-13/h3-9,17H,10-11H2,1-2H3,(H,20,23)/t17-/m0/s1
• InChIKey: MJTRHXPRSUIIQS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamido}-2-phenylacetate
• 别名: methyl (2S)-({3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.547091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.327432
• LogD (pH = 7.4): 2.327405
• Log P: 2.3274324
• 摩尔折射率: 111.2959 cm^3
• 极化性: 38.81742 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.74
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7