3,4-dimethoxy-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase编号: 767037
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2c(c(ccn2)OC)OC)CCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-25-17-10-11-21-15(18(17)26-2)13-24-12-6-9-16(24)20-22-19(23-27-20)14-7-4-3-5-8-14/h3-5,7-8,10-11,16H,6,9,12-13H2,1-2H3
• InChIKey: HASQBIMBKJCUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxy-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC传统名: 3,4-dimethoxy-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyridine
• 别名: 3,4-dimethoxy-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5726523
• LogD (pH = 7.4): 3.045153
• Log P: 3.056144
• 摩尔折射率: 112.1011 cm^3
• 极化性: 39.44922 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.38
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6