2-methoxy-5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzoic acid

• ChemBase编号: 406563
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1c(C)cccc1)CC=C)OC
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C20H23NO3/c1-4-11-21(14-17-8-6-5-7-15(17)2)13-16-9-10-19(24-3)18(12-16)20(22)23/h4-10,12H,1,11,13-14H2,2-3H3,(H,22,23)
• InChIKey: KBOSVDUUWFFHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)benzoic acid
• 别名: 5-{[allyl(2-methylbenzyl)amino]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2822552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6548576
• LogD (pH = 7.4): 1.6206292
• Log P: 1.6552857
• 摩尔折射率: 97.1366 cm^3
• 极化性: 37.022133 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: 4.42
• LOG S: -5.35
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8