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

• ChemBase编号: 460536
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=c1n(Cc2noc(n2)C2CCCC2)sc2c1cccc2
• InChI: InChI=1S/C15H15N3O2S/c19-15-11-7-3-4-8-12(11)21-18(15)9-13-16-14(20-17-13)10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9H2
• InChIKey: CWHQTOGRHYJEEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.38124
• LogD (pH = 7.4): 3.38124
• Log P: 3.38124
• 摩尔折射率: 80.1865 cm^3
• 极化性: 30.448463 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.72
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 3