N,N-dimethyl-3-[(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 530871
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: c1(nc(no1)CN1c2c(SCC1=O)cc(cc2)C)C(=O)N(C)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C15H16N4O3S/c1-9-4-5-10-11(6-9)23-8-13(20)19(10)7-12-16-14(22-17-12)15(21)18(2)3/h4-6H,7-8H2,1-3H3
• InChIKey: DLYVHKMGGGLONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[(7-methyl-3-oxo-2H-1,4-benzothiazin-4-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: N,N-dimethyl-3-[(7-methyl-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3330625
• LogD (pH = 7.4): 1.3330625
• Log P: 1.3330625
• 摩尔折射率: 88.5139 cm^3
• 极化性: 32.450993 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.17
• LOG S: -2.62
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3