N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide

• ChemBase编号: 534128
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)Cn1sc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H18N4O2S/c1-18(8-7-12-9-17-19(2)10-12)15(21)11-20-16(22)13-5-3-4-6-14(13)23-20/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: OCAVYIAOYSHTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.058266
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1408936
• LogD (pH = 7.4): 1.1409942
• Log P: 1.1409955
• 摩尔折射率: 100.3764 cm^3
• 极化性: 34.072334 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.33
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5