3-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)methyl]phenol

• ChemBase编号: 793110
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2cc(O)ccc2)cccn1
• Canonical SMILES: Oc1cccc(c1)CNCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H20N2O2/c1-15-6-2-3-10-19(15)24-20-17(8-5-11-22-20)14-21-13-16-7-4-9-18(23)12-16/h2-12,21,23H,13-14H2,1H3
• InChIKey: LSFUQMQXFICXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)methyl]phenol
• IUPAC传统名: 3-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)methyl]phenol
• 别名: 3-[({[2-(2-methylphenoxy)-3-pyridinyl]methyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.435376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0001757
• LogD (pH = 7.4): 3.7197719
• Log P: 4.167337
• 摩尔折射率: 95.3381 cm^3
• 极化性: 36.94846 Å^3
• 极化表面积: 54.38 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: 3.1
• LOG S: -3.8
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 6