2-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzoic acid

• ChemBase编号: 523924
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: C(=O)(c1c(CN(Cc2c(OC)cccc2)CC=C)cccc1)O
• Canonical SMILES: C=CCN(Cc1ccccc1C(=O)O)Cc1ccccc1OC
• InChI: InChI=1S/C19H21NO3/c1-3-12-20(14-16-9-5-7-11-18(16)23-2)13-15-8-4-6-10-17(15)19(21)22/h3-11H,1,12-14H2,2H3,(H,21,22)
• InChIKey: AFZREZXPBXCVTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2958446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1616384
• LogD (pH = 7.4): 1.0291302
• Log P: 1.158569
• 摩尔折射率: 92.0954 cm^3
• 极化性: 35.254143 Å^3
• 极化表面积: 49.77 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: 3.88
• LOG S: -4.78
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8