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

• ChemBase编号: 403225
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c2n(c3c(c2)cc(cc3)OC)C)nc(no1)C1COCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H17N3O3/c1-19-13-4-3-12(20-2)7-11(13)8-14(19)16-17-15(18-22-16)10-5-6-21-9-10/h3-4,7-8,10H,5-6,9H2,1-2H3
• InChIKey: VPMDAQMJVBUOQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4212606
• LogD (pH = 7.4): 2.4212608
• Log P: 2.4212608
• 摩尔折射率: 92.7197 cm^3
• 极化性: 32.4469 Å^3
• 极化表面积: 62.31 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: 1.6
• LOG S: -2.75
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 3