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

• ChemBase编号: 636647
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C19H20N4O2/c1-24-16-7-4-14(5-8-16)12-17-21-19(25-22-17)15-6-9-18(20-13-15)23-10-2-3-11-23/h4-9,13H,2-3,10-12H2,1H3
• InChIKey: LKTWQIQUAAINRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8525534
• LogD (pH = 7.4): 3.935919
• Log P: 3.937098
• 摩尔折射率: 107.7114 cm^3
• 极化性: 36.46362 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.76
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4