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

• ChemBase编号: 823585
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: n1c(onc1CCC)CC1c2c(CC1)cccc2
• Canonical SMILES: CCCc1noc(n1)CC1CCc2c1cccc2
• InChI: InChI=1S/C15H18N2O/c1-2-5-14-16-15(18-17-14)10-12-9-8-11-6-3-4-7-13(11)12/h3-4,6-7,12H,2,5,8-10H2,1H3
• InChIKey: VORYZMJRPPFTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.146508
• LogD (pH = 7.4): 4.1465087
• Log P: 4.1465087
• 摩尔折射率: 72.0776 cm^3
• 极化性: 26.875053 Å^3
• 极化表面积: 38.92 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.98
• 极化表面积: 38.92 Å^2