N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide

• ChemBase编号: 748832
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: N1(CC(=O)N(Cc2c(nns2)C)C)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N(Cc1snnc1C)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C15H16N4O2S2/c1-10-13(23-17-16-10)7-18(2)14(20)8-19-11-5-3-4-6-12(11)22-9-15(19)21/h3-6H,7-9H2,1-2H3
• InChIKey: AXAXQBQLLNUJLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-2H-1,4-benzothiazin-4-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.259958
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78864676
• LogD (pH = 7.4): 0.78864765
• Log P: 0.78864765
• 摩尔折射率: 91.3707 cm^3
• 极化性: 34.446842 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.19
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4