N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase编号: 509199
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Cn1sc2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C17H20N4O3S/c1-11(2)8-14-18-15(24-19-14)9-20(3)16(22)10-21-17(23)12-6-4-5-7-13(12)25-21/h4-7,11H,8-10H2,1-3H3
• InChIKey: LLHNBEDHBCUOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.977785
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4061446
• LogD (pH = 7.4): 2.4061446
• Log P: 2.4061446
• 摩尔折射率: 95.062 cm^3
• 极化性: 36.097637 Å^3
• 极化表面积: 79.54 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: 2.12
• LOG S: -3.64
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 6