2-methyl-4-{[(prop-2-en-1-yl)(pyridin-2-ylmethyl)amino]methyl}phenol

• ChemBase编号: 440091
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: c1(c(ccc(c1)CN(Cc1ncccc1)CC=C)O)C
• Canonical SMILES: C=CCN(Cc1ccccn1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C17H20N2O/c1-3-10-19(13-16-6-4-5-9-18-16)12-15-7-8-17(20)14(2)11-15/h3-9,11,20H,1,10,12-13H2,2H3
• InChIKey: ZOJAYMKUOZLDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{[(prop-2-en-1-yl)(pyridin-2-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 2-methyl-4-{[prop-2-en-1-yl(pyridin-2-ylmethyl)amino]methyl}phenol
• 别名: 4-{[allyl(pyridin-2-ylmethyl)amino]methyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.850156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0351303
• LogD (pH = 7.4): 3.3241994
• Log P: 3.444021
• 摩尔折射率: 82.719 cm^3
• 极化性: 31.91593 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -0.93
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6