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

• ChemBase编号: 319116
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(c2c(occ2)ccn1)Oc1c(cc(CN2CCCC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1Oc1nccc2c1cco2)CN1CCCC1
• InChI: InChI=1S/C19H20N2O2/c1-14-12-15(13-21-9-2-3-10-21)4-5-17(14)23-19-16-7-11-22-18(16)6-8-20-19/h4-8,11-12H,2-3,9-10,13H2,1H3
• InChIKey: NSXPQHRCZXPZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{furo[3,2-c]pyridin-4-yloxy}-3-methylphenyl)methyl]pyrrolidine
• IUPAC传统名: 1-[(4-{furo[3,2-c]pyridin-4-yloxy}-3-methylphenyl)methyl]pyrrolidine
• 别名: 4-[2-methyl-4-(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): 0.66868687
• LogD (pH = 7.4): 2.2617097
• Log P: 3.870057
• 摩尔折射率: 90.4214 cm^3
• 极化性: 35.943558 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