1-[(3-{furo[3,2-c]pyridin-4-yloxy}-5-methylphenyl)methyl]pyrrolidine

• ChemBase编号: 580751
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c12c(Oc3cc(CN4CCCC4)cc(c3)C)nccc1occ2
• Canonical SMILES: Cc1cc(cc(c1)CN1CCCC1)Oc1nccc2c1cco2
• InChI: InChI=1S/C19H20N2O2/c1-14-10-15(13-21-7-2-3-8-21)12-16(11-14)23-19-17-5-9-22-18(17)4-6-20-19/h4-6,9-12H,2-3,7-8,13H2,1H3
• InChIKey: HIOYQQUIPKKQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{furo[3,2-c]pyridin-4-yloxy}-5-methylphenyl)methyl]pyrrolidine
• IUPAC传统名: 1-[(3-{furo[3,2-c]pyridin-4-yloxy}-5-methylphenyl)methyl]pyrrolidine
• 别名: 4-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenoxy]furo[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.77802145
• LogD (pH = 7.4): 2.4507415
• Log P: 3.870057
• 摩尔折射率: 90.4214 cm^3
• 极化性: 35.94258 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.23
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4