2-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenol

• ChemBase编号: 608895
• 分子式: C18H21NO
• 平均质量: 267.36544
• 单一同位素质量: 267.1623143
• SMILES: c1(CN(Cc2c(C)cccc2)CC=C)c(O)cccc1
• Canonical SMILES: C=CCN(Cc1ccccc1O)Cc1ccccc1C
• InChI: InChI=1S/C18H21NO/c1-3-12-19(13-16-9-5-4-8-15(16)2)14-17-10-6-7-11-18(17)20/h3-11,20H,1,12-14H2,2H3
• InChIKey: HOCSMQKCOZJFQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.202956
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5239408
• LogD (pH = 7.4): 3.1712081
• Log P: 3.8259084
• 摩尔折射率: 85.3981 cm^3
• 极化性: 32.85273 Å^3
• 极化表面积: 23.47 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: 2
• 质子供体: 1
• Log P: 4.25
• LOG S: -3.19
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6