N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide

• ChemBase编号: 546203
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-13-4-5-15-16(8-13)25-12-18(24)22(15)11-17(23)20(2)7-6-14-9-19-21(3)10-14/h4-5,8-10H,6-7,11-12H2,1-3H3
• InChIKey: MKTVKAYWCZZNNR-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-(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(7-methyl-3-oxo-2H-1,4-benzothiazin-4-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: N-methyl-2-(7-methyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.31292
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1659411
• LogD (pH = 7.4): 1.1660419
• Log P: 1.1660432
• 摩尔折射率: 111.3967 cm^3
• 极化性: 37.87957 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: 1.39
• LOG S: -3.0
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5