2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 505706
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1cc2nc(sc2cc1)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1ccc2c(c1)nc(s2)C)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-9(2)7-15-20-17(23-21-15)10(3)18-16(22)12-5-6-14-13(8-12)19-11(4)24-14/h5-6,8-10H,7H2,1-4H3,(H,18,22)
• InChIKey: SWPWWYWIEJJBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-benzothiazole-5-carboxamide
• 别名: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.248109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4136732
• LogD (pH = 7.4): 3.413848
• Log P: 3.4138503
• 摩尔折射率: 92.995 cm^3
• 极化性: 35.902035 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5