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

• ChemBase编号: 614954
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(C(C(=O)NCc2ccc(C(=O)O)cc2)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H19FN2O3/c1-21(2)16(14-4-3-5-15(19)10-14)17(22)20-11-12-6-8-13(9-7-12)18(23)24/h3-10,16H,11H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: XJOWXNQEUYQWTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.064601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03583209
• LogD (pH = 7.4): -0.44350344
• Log P: 0.017380424
• 摩尔折射率: 89.2347 cm^3
• 极化性: 33.859135 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.96
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6