2-{benzyl[2-(dimethylamino)ethyl]amino}-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 783737
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N(C(c1cc(c(cc1)F)C)C(=O)O)(Cc1ccccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(c1ccc(c(c1)C)F)C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C20H25FN2O2/c1-15-13-17(9-10-18(15)21)19(20(24)25)23(12-11-22(2)3)14-16-7-5-4-6-8-16/h4-10,13,19H,11-12,14H2,1-3H3,(H,24,25)
• InChIKey: GPYDJULISJQNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{benzyl[2-(dimethylamino)ethyl]amino}-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: {benzyl[2-(dimethylamino)ethyl]amino}(4-fluoro-3-methylphenyl)acetic acid
• 别名: {benzyl[2-(dimethylamino)ethyl]amino}(4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7075897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.038706
• LogD (pH = 7.4): 1.2677971
• Log P: 1.2639607
• 摩尔折射率: 98.3199 cm^3
• 极化性: 37.784008 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: 2.1
• LOG S: -5.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8