1-{[4-methoxy-3-(4-methoxy-3-methylphenoxy)phenyl]methyl}pyrrolidine

• ChemBase编号: 721460
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c1(Oc2cc(c(cc2)OC)C)c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1ccc(c(c1)C)OC)CN1CCCC1
• InChI: InChI=1S/C20H25NO3/c1-15-12-17(7-9-18(15)22-2)24-20-13-16(6-8-19(20)23-3)14-21-10-4-5-11-21/h6-9,12-13H,4-5,10-11,14H2,1-3H3
• InChIKey: BVGGLNQJSGCUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(4-methoxy-3-methylphenoxy)phenyl]methyl}pyrrolidine
• IUPAC传统名: 1-{[4-methoxy-3-(4-methoxy-3-methylphenoxy)phenyl]methyl}pyrrolidine
• 别名: 1-[4-methoxy-3-(4-methoxy-3-methylphenoxy)benzyl]pyrrolidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1722544
• LogD (pH = 7.4): 2.9290407
• Log P: 4.018806
• 摩尔折射率: 96.3501 cm^3
• 极化性: 37.464195 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.94
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6