2-(2-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 747579
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(CN(Cc2cc3c(nccc3)cc2)C)c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H22N2O2/c1-22(15-18-5-2-3-7-20(18)24-12-11-23)14-16-8-9-19-17(13-16)6-4-10-21-19/h2-10,13,23H,11-12,14-15H2,1H3
• InChIKey: RKVOPBPBRZHHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(2-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47039318
• LogD (pH = 7.4): 2.2470899
• Log P: 2.948997
• 摩尔折射率: 95.8901 cm^3
• 极化性: 38.61913 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.81
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7