2-(2,6-dichlorophenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 755925
• 分子式: C13H12Cl2N2O3
• 平均质量: 315.15198
• 单一同位素质量: 314.02249761
• SMILES: c1(C(N(Cc2nocc2)C)C(=O)O)c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)C(c1c(Cl)cccc1Cl)N(Cc1ccon1)C
• InChI: InChI=1S/C13H12Cl2N2O3/c1-17(7-8-5-6-20-16-8)12(13(18)19)11-9(14)3-2-4-10(11)15/h2-6,12H,7H2,1H3,(H,18,19)
• InChIKey: WARVJHCEULFZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dichlorophenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,6-dichlorophenyl)[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• 别名: (2,6-dichlorophenyl)[(isoxazol-3-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.6228244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2468367
• LogD (pH = 7.4): -0.2876849
• Log P: 2.3280277
• 摩尔折射率: 75.5726 cm^3
• 极化性: 29.18501 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.14
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5