2-{[(2-chlorophenyl)methyl](methyl)amino}-2-[4-(dimethylcarbamoyl)phenyl]acetic acid

• ChemBase编号: 793203
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N(Cc1c(Cl)cccc1)(C(C(=O)O)c1ccc(C(=O)N(C)C)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)C(=O)N(C)C)C(=O)O)Cc1ccccc1Cl
• InChI: InChI=1S/C19H21ClN2O3/c1-21(2)18(23)14-10-8-13(9-11-14)17(19(24)25)22(3)12-15-6-4-5-7-16(15)20/h4-11,17H,12H2,1-3H3,(H,24,25)
• InChIKey: DASUMRWWIQWPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl](methyl)amino}-2-[4-(dimethylcarbamoyl)phenyl]acetic acid
• IUPAC传统名: {[(2-chlorophenyl)methyl](methyl)amino}[4-(dimethylcarbamoyl)phenyl]acetic acid
• 别名: [(2-chlorobenzyl)(methyl)amino]{4-[(dimethylamino)carbonyl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.327059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5271371
• LogD (pH = 7.4): 0.42201942
• Log P: 0.5281754
• 摩尔折射率: 98.7198 cm^3
• 极化性: 37.710625 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.76
• LOG S: -6.26
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6