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

• ChemBase编号: 781319
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(CC(=O)N(CCCc2cn(nc2)C)C)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H22N4O2S/c1-20(9-5-6-14-10-19-21(2)11-14)17(23)12-22-15-7-3-4-8-16(15)25-13-18(22)24/h3-4,7-8,10-11H,5-6,9,12-13H2,1-2H3
• InChIKey: DSIFWBHRVWFSMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.316097
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0970864
• LogD (pH = 7.4): 1.0971891
• Log P: 1.0971904
• 摩尔折射率: 110.9565 cm^3
• 极化性: 37.955936 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6