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

• ChemBase编号: 361089
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c1(nnc(o1)CCC(=O)NC(c1nc(sc1)C)C)c1cscc1
• Canonical SMILES: O=C(NC(c1csc(n1)C)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C15H16N4O2S2/c1-9(12-8-23-10(2)17-12)16-13(20)3-4-14-18-19-15(21-14)11-5-6-22-7-11/h5-9H,3-4H2,1-2H3,(H,16,20)
• InChIKey: VHBTVASZGBXHDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.280269
• LogD (pH = 7.4): 1.2811136
• Log P: 1.2811254
• 摩尔折射率: 99.4773 cm^3
• 极化性: 34.016434 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -4.8
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6