2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 748314
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(c1c(CN(Cc2c(C)cccc2)CCN(C)C)cccc1)O
• Canonical SMILES: CN(CCN(Cc1ccccc1C(=O)O)Cc1ccccc1C)C
• InChI: InChI=1S/C20H26N2O2/c1-16-8-4-5-9-17(16)14-22(13-12-21(2)3)15-18-10-6-7-11-19(18)20(23)24/h4-11H,12-15H2,1-3H3,(H,23,24)
• InChIKey: IPEBZVYKLCCPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 2-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)benzoic acid
• 别名: 2-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2886329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90176904
• LogD (pH = 7.4): 1.0913262
• Log P: 1.0891715
• 摩尔折射率: 99.5298 cm^3
• 极化性: 38.12556 Å^3
• 极化表面积: 43.78 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: 1.77
• LOG S: -3.09
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8