N-methyl-2-(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(thian-4-yl)acetamide

• ChemBase编号: 646443
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CC(=O)N(C1CCSCC1)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CC(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C17H22N2O2S2/c1-12-3-4-14-15(9-12)23-11-17(21)19(14)10-16(20)18(2)13-5-7-22-8-6-13/h3-4,9,13H,5-8,10-11H2,1-2H3
• InChIKey: MUIOZFCGSJFCCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)-N-(thian-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(7-methyl-3-oxo-2H-1,4-benzothiazin-4-yl)-N-(thian-4-yl)acetamide
• 别名: N-methyl-2-(7-methyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-N-(tetrahydro-2H-thiopyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.282095
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.577709
• LogD (pH = 7.4): 1.577709
• Log P: 1.577709
• 摩尔折射率: 97.5788 cm^3
• 极化性: 37.567535 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.75
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3