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

• ChemBase编号: 384919
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccs1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C15H16N4O2S2/c1-9(2)13-17-12(18-21-13)7-19(3)15(20)10-8-23-14(16-10)11-5-4-6-22-11/h4-6,8-9H,7H2,1-3H3
• InChIKey: HOLXMNYGDKPPNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.294603
• LogD (pH = 7.4): 3.2946033
• Log P: 3.2946033
• 摩尔折射率: 100.1392 cm^3
• 极化性: 33.827724 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5