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

• ChemBase编号: 605606
• 分子式: C14H13N3O3S
• 平均质量: 303.33632
• 单一同位素质量: 303.06776229
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1nc(on1)C1OCCC1
• Canonical SMILES: O=c1n(Cc2noc(n2)C2CCCO2)sc2c1cccc2
• InChI: InChI=1S/C14H13N3O3S/c18-14-9-4-1-2-6-11(9)21-17(14)8-12-15-13(20-16-12)10-5-3-7-19-10/h1-2,4,6,10H,3,5,7-8H2
• InChIKey: WYEUSQXIMADZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC传统名: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-benzothiazol-3-one
• 别名: 2-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-benzisothiazol-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1457796
• LogD (pH = 7.4): 2.1457796
• Log P: 2.1457796
• 摩尔折射率: 77.325 cm^3
• 极化性: 29.421192 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: 0.91
• LOG S: -2.19
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3