{4-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol

• ChemBase编号: 367754
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: c1(Oc2ccc(cc2)CO)c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: OCc1ccc(cc1)Oc1cc(ccc1OC)CN1CCCC1
• InChI: InChI=1S/C19H23NO3/c1-22-18-9-6-16(13-20-10-2-3-11-20)12-19(18)23-17-7-4-15(14-21)5-8-17/h4-9,12,21H,2-3,10-11,13-14H2,1H3
• InChIKey: ZAOFYMYQVIDRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol
• IUPAC传统名: {4-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol
• 别名: {4-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.993973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06134499
• LogD (pH = 7.4): 1.8202125
• Log P: 2.8957062
• 摩尔折射率: 91.6616 cm^3
• 极化性: 35.634567 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 1.71
• LOG S: -1.94
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6