4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 404091
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(c1ccc(CN(Cc2c(C)cccc2)CCN(C)C)cc1)O
• Canonical SMILES: CN(CCN(Cc1ccccc1C)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H26N2O2/c1-16-6-4-5-7-19(16)15-22(13-12-21(2)3)14-17-8-10-18(11-9-17)20(23)24/h4-11H,12-15H2,1-3H3,(H,23,24)
• InChIKey: CTLJUQHLGZWWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)benzoic acid
• 别名: 4-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}benzoic acid

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9127582
• LogD (pH = 7.4): 1.091918
• Log P: 1.0902431
• 摩尔折射率: 99.5298 cm^3
• 极化性: 38.125175 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
• Acid pKa: 3.646232

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8