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

• ChemBase编号: 374969
• 分子式: C17H13N5O2S
• 平均质量: 351.38242
• 单一同位素质量: 351.07899568
• SMILES: c1(nc2c(s1)cccc2)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1nc2c(s1)cccc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H13N5O2S/c1-22(17(23)16-19-12-6-2-3-7-13(12)25-16)10-14-20-15(21-24-14)11-5-4-8-18-9-11/h2-9H,10H2,1H3
• InChIKey: PQGPNHWACQOWJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5379832
• LogD (pH = 7.4): 2.543686
• Log P: 2.543759
• 摩尔折射率: 103.2876 cm^3
• 极化性: 36.258747 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.52
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4