1-ethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase编号: 665967
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c(noc1c1cc2c(n(cc2)CC)cc1)C1COCC1
• Canonical SMILES: CCn1ccc2c1ccc(c2)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H17N3O2/c1-2-19-7-5-11-9-12(3-4-14(11)19)16-17-15(18-21-16)13-6-8-20-10-13/h3-5,7,9,13H,2,6,8,10H2,1H3
• InChIKey: OPZZSJOPVVJZQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 1-ethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]indole
• 别名: 1-ethyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0915012
• LogD (pH = 7.4): 3.0915015
• Log P: 3.0915015
• 摩尔折射率: 91.1276 cm^3
• 极化性: 31.774637 Å^3
• 极化表面积: 53.08 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: 2.59
• LOG S: -3.48
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3