3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 828366
• 分子式: C16H17N3O2S2
• 平均质量: 347.45508
• 单一同位素质量: 347.0762188
• SMILES: c1(nnc(o1)CCC(=O)NCc1sc(cc1)C)c1sc(cc1)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(s1)C)NCc1ccc(s1)C
• InChI: InChI=1S/C16H17N3O2S2/c1-10-3-5-12(22-10)9-17-14(20)7-8-15-18-19-16(21-15)13-6-4-11(2)23-13/h3-6H,7-9H2,1-2H3,(H,17,20)
• InChIKey: PCOVECFZUNTHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.902687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.050341
• LogD (pH = 7.4): 3.050341
• Log P: 3.050341
• 摩尔折射率: 102.6431 cm^3
• 极化性: 34.784992 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.49
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6