5-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 792179
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: n1c(noc1CC1Cc2c(C1)cccc2)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CC1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2/c1-2-4-13-8-11(7-12(13)3-1)9-15-17-16(18-20-15)14-5-6-19-10-14/h1-4,11,14H,5-10H2
• InChIKey: GJDWAJRYUPJBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.107252
• LogD (pH = 7.4): 3.1072521
• Log P: 3.1072521
• 摩尔折射率: 76.8454 cm^3
• 极化性: 28.691118 Å^3
• 极化表面积: 48.15 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: 2.28
• LOG S: -3.12
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 3