4-methyl-2-(propan-2-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 510234
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C16H18N4O2S2/c1-9(2)16-18-10(3)14(24-16)15(21)17-8-12-19-13(22-20-12)7-11-5-4-6-23-11/h4-6,9H,7-8H2,1-3H3,(H,17,21)
• InChIKey: DIRMWCPWYLFLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(propan-2-yl)-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-{[5-(2-thienylmethyl)-1,2,4-oxadiazol-3-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.489483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2804146
• LogD (pH = 7.4): 3.280471
• Log P: 3.2804723
• 摩尔折射率: 94.0511 cm^3
• 极化性: 34.831673 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: 2.23
• LOG S: -3.75
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6