N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide

• ChemBase编号: 668260
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: N1(CC(=O)N(Cc2nc(on2)CC(C)C)CC)C(=O)CSc2c1cccc2
• Canonical SMILES: CCN(C(=O)CN1C(=O)CSc2c1cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H24N4O3S/c1-4-22(10-16-20-17(26-21-16)9-13(2)3)18(24)11-23-14-7-5-6-8-15(14)27-12-19(23)25/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: SQCUISJDPJYEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-oxo-2H-1,4-benzothiazin-4-yl)acetamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.205593
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3283885
• LogD (pH = 7.4): 2.3283885
• Log P: 2.3283885
• 摩尔折射率: 105.7897 cm^3
• 极化性: 39.970184 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.36
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7