4-{2-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]ethyl}benzoic acid

• ChemBase编号: 840767
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(C(C(=O)NCCc2ccc(C(=O)O)cc2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H21FN2O3/c1-22(2)17(15-4-3-5-16(20)12-15)18(23)21-11-10-13-6-8-14(9-7-13)19(24)25/h3-9,12,17H,10-11H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: AJZDNFIPOJFEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]ethyl}benzoic acid
• IUPAC传统名: 4-{2-[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]ethyl}benzoic acid
• 别名: 4-(2-{[(dimethylamino)(3-fluorophenyl)acetyl]amino}ethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32536152
• LogD (pH = 7.4): -0.15384568
• Log P: 0.3067324
• 摩尔折射率: 93.9897 cm^3
• 极化性: 35.696293 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.9
• LOG S: -4.19
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7