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

• ChemBase编号: 605556
• 分子式: C14H14N4O2S2
• 平均质量: 334.41656
• 单一同位素质量: 334.05581771
• SMILES: n1c(onc1CNC(=O)CCc1c(ncs1)C)c1sccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C14H14N4O2S2/c1-9-10(22-8-16-9)4-5-13(19)15-7-12-17-14(20-18-12)11-3-2-6-21-11/h2-3,6,8H,4-5,7H2,1H3,(H,15,19)
• InChIKey: RHWDXWYYOMJVDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.538565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1190774
• LogD (pH = 7.4): 2.1194494
• Log P: 2.119457
• 摩尔折射率: 95.1544 cm^3
• 极化性: 32.19487 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: 1.19
• LOG S: -2.65
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6