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

• ChemBase编号: 402859
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCc1ccc(C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H21FN2O3/c1-22(2)17(14-7-9-16(20)10-8-14)18(23)21-12-11-13-3-5-15(6-4-13)19(24)25/h3-10,17H,11-12H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: DNFZKVSGBFVMRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0673695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28435045
• LogD (pH = 7.4): -0.13160372
• Log P: 0.26973638
• 摩尔折射率: 93.9897 cm^3
• 极化性: 35.69631 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