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

• ChemBase编号: 371526
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: N1(C(=O)CSc2c1cccc2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=C1CSc2c(N1Cc1noc(n1)C1CCCO1)cccc2
• InChI: InChI=1S/C15H15N3O3S/c19-14-9-22-12-6-2-1-4-10(12)18(14)8-13-16-15(21-17-13)11-5-3-7-20-11/h1-2,4,6,11H,3,5,7-9H2
• InChIKey: FUNSNSSVAKJMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,4-benzothiazin-3-one
• 别名: 4-{[5-(tetrahydrofuran-2-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7182393
• LogD (pH = 7.4): 1.7182393
• Log P: 1.7182393
• 摩尔折射率: 83.3041 cm^3
• 极化性: 31.455091 Å^3
• 极化表面积: 68.46 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: 0.99
• LOG S: -2.36
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3