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

• ChemBase编号: 777202
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c2nc(no2)C2COCC2)c(n(c2c1cc(cc2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(c1onc(n1)C1COCC1)c(n2C)C
• InChI: InChI=1S/C17H19N3O3/c1-10-15(13-8-12(21-3)4-5-14(13)20(10)2)17-18-16(19-23-17)11-6-7-22-9-11/h4-5,8,11H,6-7,9H2,1-3H3
• InChIKey: OZMOTJBXUNROSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1,2-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 5-methoxy-1,2-dimethyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]indole
• 别名: 5-methoxy-1,2-dimethyl-3-[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): 2.7021582
• LogD (pH = 7.4): 2.7021582
• Log P: 2.7021582
• 摩尔折射率: 97.9919 cm^3
• 极化性: 34.214245 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: 2.43
• LOG S: -3.56
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 3