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

• ChemBase编号: 663080
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: N1(C(=O)CSc2c1cccc2)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CN1C(=O)CSc2c1cccc2)C
• InChI: InChI=1S/C15H17N3O2S/c1-10(2)7-14-16-13(17-20-14)8-18-11-5-3-4-6-12(11)21-9-15(18)19/h3-6,10H,7-9H2,1-2H3
• InChIKey: DINGNLMTJSKISG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.775164
• LogD (pH = 7.4): 2.775164
• Log P: 2.775164
• 摩尔折射率: 83.3409 cm^3
• 极化性: 31.375591 Å^3
• 极化表面积: 59.23 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: 2.72
• LOG S: -3.73
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4