methyl (2S)-1-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 739201
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c1(nnc(o1)CCC(=O)N1[C@H](C(=O)OC)CCC1)c1sc(cc1)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C16H19N3O4S/c1-10-5-6-12(24-10)15-18-17-13(23-15)7-8-14(20)19-9-3-4-11(19)16(21)22-2/h5-6,11H,3-4,7-9H2,1-2H3/t11-/m0/s1
• InChIKey: LGNAECXEJYVKFO-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2324327
• LogD (pH = 7.4): 1.2324327
• Log P: 1.2324327
• 摩尔折射率: 99.121 cm^3
• 极化性: 34.07809 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.81
• LOG S: -3.75
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5