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

• ChemBase编号: 725419
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1(CN(CC(=O)O)CCN(C)C)c(C)cccc1
• Canonical SMILES: CN(CCN(Cc1ccccc1C)CC(=O)O)C
• InChI: InChI=1S/C14H22N2O2/c1-12-6-4-5-7-13(12)10-16(11-14(17)18)9-8-15(2)3/h4-7H,8-11H2,1-3H3,(H,17,18)
• InChIKey: JMCGQMFTBUQUNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.045301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1093134
• LogD (pH = 7.4): -0.8109514
• Log P: -0.8125565
• 摩尔折射率: 73.7456 cm^3
• 极化性: 28.544117 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -3.76
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7