5-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]-2-methoxyphenol

• ChemBase编号: 545142
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: c1(c(ccc(c1)CN(CC1(CO)CCC1)C)OC)O
• Canonical SMILES: OCC1(CCC1)CN(Cc1ccc(c(c1)O)OC)C
• InChI: InChI=1S/C15H23NO3/c1-16(10-15(11-17)6-3-7-15)9-12-4-5-14(19-2)13(18)8-12/h4-5,8,17-18H,3,6-7,9-11H2,1-2H3
• InChIKey: JUNZAYRIEWGFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]-2-methoxyphenol
• IUPAC传统名: 5-[({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)methyl]-2-methoxyphenol
• 别名: 5-{[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.886753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0174192
• LogD (pH = 7.4): 0.74407977
• Log P: 1.6106691
• 摩尔折射率: 75.7606 cm^3
• 极化性: 29.595592 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 1.95
• LOG S: -1.79
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6