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

• ChemBase编号: 715640
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(nc2c(s1)cccc2)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1nc2c(s1)cccc2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C15H16N4O2S/c1-9(2)13-17-12(18-21-13)8-19(3)15(20)14-16-10-6-4-5-7-11(10)22-14/h4-7,9H,8H2,1-3H3
• InChIKey: KRXDXJWKOPUABG-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}-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1,3-benzothiazole-2-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.119818
• LogD (pH = 7.4): 3.1198182
• Log P: 3.1198182
• 摩尔折射率: 83.8592 cm^3
• 极化性: 32.33414 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.54
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4