2-methoxy-6-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)phenol

• ChemBase编号: 724564
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-25-16-9-4-6-13(17(16)24)12-23-11-5-8-15(23)19-21-18(22-26-19)14-7-2-3-10-20-14/h2-4,6-7,9-10,15,24H,5,8,11-12H2,1H3
• InChIKey: INFDFFVKQQNKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)phenol
• 别名: 2-methoxy-6-{[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.232854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90507406
• LogD (pH = 7.4): 2.6323705
• Log P: 2.94547
• 摩尔折射率: 107.769 cm^3
• 极化性: 37.552364 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: 1.76
• LOG S: -2.26
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5