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

• ChemBase编号: 770160
• 分子式: C13H12N4O3S
• 平均质量: 304.32438
• 单一同位素质量: 304.06301126
• SMILES: c1(nc(no1)CN1C(=O)CSc2c1cccc2)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C13H12N4O3S/c1-14-12(19)13-15-10(16-20-13)6-17-8-4-2-3-5-9(8)21-7-11(17)18/h2-5H,6-7H2,1H3,(H,14,19)
• InChIKey: NYOPPJPIQMEITI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.610396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5976684
• LogD (pH = 7.4): 0.59764427
• Log P: 0.5976687
• 摩尔折射率: 78.576 cm^3
• 极化性: 28.87153 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.06
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3