N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 326565
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccs1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H16N4O2S2/c1-20(7-6-13-18-14(22-19-13)10-4-5-10)16(21)11-9-24-15(17-11)12-3-2-8-23-12/h2-3,8-10H,4-7H2,1H3
• InChIKey: JWROOKDVDSQROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-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): 3.0149493
• LogD (pH = 7.4): 3.0149493
• Log P: 3.0149493
• 摩尔折射率: 103.0364 cm^3
• 极化性: 34.944744 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.9
• LOG S: -2.6
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6