ethyl 2-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamido}acetate

• ChemBase编号: 386839
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: c1(nnc(o1)CCC(=O)N(CC(=O)OCC)C)c1sc(cc1)C(=O)C
• Canonical SMILES: CCOC(=O)CN(C(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C16H19N3O5S/c1-4-23-15(22)9-19(3)14(21)8-7-13-17-18-16(24-13)12-6-5-11(25-12)10(2)20/h5-6H,4,7-9H2,1-3H3
• InChIKey: DNDFPAXFOLTUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamido}acetate
• IUPAC传统名: ethyl 2-{3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylpropanamido}acetate
• 别名: ethyl N-{3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.015713058
• LogD (pH = 7.4): 0.015713053
• Log P: 0.015713083
• 摩尔折射率: 101.7139 cm^3
• 极化性: 34.999546 Å^3
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.86
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 7