[2-methoxy-5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]methanol

• ChemBase编号: 588758
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c1(c(ccc(c1)CN(Cc1c(OC)cccc1)CC=C)OC)CO
• Canonical SMILES: C=CCN(Cc1ccccc1OC)Cc1ccc(c(c1)CO)OC
• InChI: InChI=1S/C20H25NO3/c1-4-11-21(14-17-7-5-6-8-19(17)23-2)13-16-9-10-20(24-3)18(12-16)15-22/h4-10,12,22H,1,11,13-15H2,2-3H3
• InChIKey: BZVSOKIMGKFYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]methanol
• IUPAC传统名: [2-methoxy-5-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)phenyl]methanol
• 别名: (5-{[allyl(2-methoxybenzyl)amino]methyl}-2-methoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.675473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3393885
• LogD (pH = 7.4): 2.9580612
• Log P: 3.2876732
• 摩尔折射率: 98.1183 cm^3
• 极化性: 37.913403 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.41
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 9