5-methoxy-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-4-ol

• ChemBase编号: 752873
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2ncc(c(c2)O)OC)CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-25-17-11-20-14(10-16(17)24)12-23-9-5-8-15(23)19-21-18(22-26-19)13-6-3-2-4-7-13/h2-4,6-7,10-11,15H,5,8-9,12H2,1H3,(H,20,24)
• InChIKey: QGPPTBGHXCSANO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.411771
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6726055
• LogD (pH = 7.4): 2.9651985
• Log P: 2.9727776
• 摩尔折射率: 107.6188 cm^3
• 极化性: 37.538094 Å^3
• 极化表面积: 84.51 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: 7
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.22
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5