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

• ChemBase编号: 474948
• 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(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1sc2c(c1=O)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20N4O3S/c1-19-10-13(9-18-19)11-20(7-8-24-2)16(22)12-21-17(23)14-5-3-4-6-15(14)25-21/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: ORGIHRIUCMAGIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.958166
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8052785
• LogD (pH = 7.4): 0.8053578
• Log P: 0.8053588
• 摩尔折射率: 106.6649 cm^3
• 极化性: 36.625183 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.55
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7