N-methyl-3-[(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 729857
• 分子式: C12H10N4O3S
• 平均质量: 290.2978
• 单一同位素质量: 290.0473612
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1nc(on1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C12H10N4O3S/c1-13-10(17)11-14-9(15-19-11)6-16-12(18)7-4-2-3-5-8(7)20-16/h2-5H,6H2,1H3,(H,13,17)
• InChIKey: YXBXSIHTXSWCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-[(3-oxo-1,2-benzothiazol-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-[(3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.609719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0252087
• LogD (pH = 7.4): 1.0251845
• Log P: 1.025209
• 摩尔折射率: 72.5969 cm^3
• 极化性: 26.848131 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.89
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 3