2-(2,4-dimethoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 777942
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: c1(C(N(Cc2nocc2)C)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(N(Cc1nocc1)C)C(=O)O
• InChI: InChI=1S/C15H18N2O5/c1-17(9-10-6-7-22-16-10)14(15(18)19)12-5-4-11(20-2)8-13(12)21-3/h4-8,14H,9H2,1-3H3,(H,18,19)
• InChIKey: NNJUBXYBAQHNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,4-dimethoxyphenyl)[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• 别名: (2,4-dimethoxyphenyl)[(isoxazol-3-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.7947085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3249004
• LogD (pH = 7.4): -1.784319
• Log P: 0.18773988
• 摩尔折射率: 78.8894 cm^3
• 极化性: 30.40707 Å^3
• 极化表面积: 85.03 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: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.8
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7