ethyl 2-{N-methyl-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamido}acetate

• ChemBase编号: 491716
• 分子式: C14H17N3O4S
• 平均质量: 323.36748
• 单一同位素质量: 323.09397704
• SMILES: c1(nnc(o1)CCC(=O)N(CC(=O)OCC)C)c1cscc1
• Canonical SMILES: CCOC(=O)CN(C(=O)CCc1nnc(o1)c1cscc1)C
• InChI: InChI=1S/C14H17N3O4S/c1-3-20-13(19)8-17(2)12(18)5-4-11-15-16-14(21-11)10-6-7-22-9-10/h6-7,9H,3-5,8H2,1-2H3
• InChIKey: UQBFFKRKCCVXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{N-methyl-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamido}acetate
• IUPAC传统名: ethyl 2-{N-methyl-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamido}acetate
• 别名: ethyl N-methyl-N-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}glycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32892004
• LogD (pH = 7.4): 0.32892007
• Log P: 0.32892007
• 摩尔折射率: 91.7429 cm^3
• 极化性: 31.207228 Å^3
• 极化表面积: 85.53 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: 0
• Log P: 0.38
• LOG S: -3.0
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6