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

• ChemBase编号: 439801
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: C(c1c(C)cccc1)(C(=O)O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(c1ccccc1C)C(=O)O)C)C
• InChI: InChI=1S/C14H22N2O2/c1-11-7-5-6-8-12(11)13(14(17)18)16(4)10-9-15(2)3/h5-8,13H,9-10H2,1-4H3,(H,17,18)
• InChIKey: FQTTULZXNZOQDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.9061283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89712197
• LogD (pH = 7.4): -0.5997148
• Log P: -0.6012798
• 摩尔折射率: 73.4909 cm^3
• 极化性: 28.542278 Å^3
• 极化表面积: 43.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.68
• 极化表面积: 43.78 Å^2