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

• ChemBase编号: 364746
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: N1(CC(=O)N(CCc2nc(on2)C(C)C)C)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H22N4O3S/c1-12(2)18-19-15(20-25-18)8-9-21(3)16(23)10-22-13-6-4-5-7-14(13)26-11-17(22)24/h4-7,12H,8-11H2,1-3H3
• InChIKey: PJNDBJNZMPSBRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.3118
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9778762
• LogD (pH = 7.4): 1.9778762
• Log P: 1.9778762
• 摩尔折射率: 101.1654 cm^3
• 极化性: 38.137157 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.24
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6