2,6-dimethoxy-4-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenol

• ChemBase编号: 856907
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c1(c(cc(cc1OC)CN(Cc1c(C)cccc1)CC=C)OC)O
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C20H25NO3/c1-5-10-21(14-17-9-7-6-8-15(17)2)13-16-11-18(23-3)20(22)19(12-16)24-4/h5-9,11-12,22H,1,10,13-14H2,2-4H3
• InChIKey: OCVFTDCXNBZZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• IUPAC传统名: 2,6-dimethoxy-4-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• 别名: 4-{[allyl(2-methylbenzyl)amino]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.344168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8268349
• LogD (pH = 7.4): 3.5819082
• Log P: 4.0570993
• 摩尔折射率: 98.3245 cm^3
• 极化性: 37.828735 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.94
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8