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

• ChemBase编号: 833278
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(C(N(Cc2nocc2)C)C(=O)O)c(c(ccc1)C)C
• Canonical SMILES: CN(C(c1cccc(c1C)C)C(=O)O)Cc1nocc1
• InChI: InChI=1S/C15H18N2O3/c1-10-5-4-6-13(11(10)2)14(15(18)19)17(3)9-12-7-8-20-16-12/h4-8,14H,9H2,1-3H3,(H,18,19)
• InChIKey: WRWWMWWQMWHBHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2325954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0341282
• LogD (pH = 7.4): -0.14446343
• Log P: 1.1073544
• 摩尔折射率: 76.0454 cm^3
• 极化性: 28.842043 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: 2.73
• LOG S: -5.6
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5