1-{[2-fluoro-3-(2-methoxy-5-methylphenoxy)phenyl]methyl}pyrrolidine

• ChemBase编号: 327976
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: c1(c(c(Oc2c(ccc(c2)C)OC)ccc1)F)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1Oc1cccc(c1F)CN1CCCC1)C
• InChI: InChI=1S/C19H22FNO2/c1-14-8-9-16(22-2)18(12-14)23-17-7-5-6-15(19(17)20)13-21-10-3-4-11-21/h5-9,12H,3-4,10-11,13H2,1-2H3
• InChIKey: JJKXKHASOSZRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-3-(2-methoxy-5-methylphenoxy)phenyl]methyl}pyrrolidine
• IUPAC传统名: 1-{[2-fluoro-3-(2-methoxy-5-methylphenoxy)phenyl]methyl}pyrrolidine
• 别名: 1-[2-fluoro-3-(2-methoxy-5-methylphenoxy)benzyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.971893
• LogD (pH = 7.4): 3.7176905
• Log P: 4.319179
• 摩尔折射率: 90.1033 cm^3
• 极化性: 34.58706 Å^3
• 极化表面积: 21.7 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.37
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5