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

• ChemBase编号: 740724
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: c1(c2c(occ2)ccn1)Oc1c(c(CN2CCCC2)ccc1)F
• Canonical SMILES: Fc1c(cccc1Oc1nccc2c1cco2)CN1CCCC1
• InChI: InChI=1S/C18H17FN2O2/c19-17-13(12-21-9-1-2-10-21)4-3-5-16(17)23-18-14-7-11-22-15(14)6-8-20-18/h3-8,11H,1-2,9-10,12H2
• InChIKey: JTHILQQJBGPQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-3-{furo[3,2-c]pyridin-4-yloxy}phenyl)methyl]pyrrolidine
• IUPAC传统名: 1-[(2-fluoro-3-{furo[3,2-c]pyridin-4-yloxy}phenyl)methyl]pyrrolidine
• 别名: 4-[2-fluoro-3-(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): 1.213385
• LogD (pH = 7.4): 2.9462671
• Log P: 3.4993377
• 摩尔折射率: 85.5966 cm^3
• 极化性: 33.79718 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: 2.83
• LOG S: -2.89
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4