2-methyl-4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}phenol

• ChemBase编号: 858745
• 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(Cc1cnccc1)CC=C)O)C
• Canonical SMILES: C=CCN(Cc1cccnc1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C17H20N2O/c1-3-9-19(13-16-5-4-8-18-11-16)12-15-6-7-17(20)14(2)10-15/h3-8,10-11,20H,1,9,12-13H2,2H3
• InChIKey: RBKZGQLNXROSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 2-methyl-4-{[prop-2-en-1-yl(pyridin-3-ylmethyl)amino]methyl}phenol
• 别名: 4-{[allyl(pyridin-3-ylmethyl)amino]methyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.853356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1490196
• LogD (pH = 7.4): 2.8621202
• Log P: 3.362549
• 摩尔折射率: 83.2412 cm^3
• 极化性: 31.915058 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