2-(2,3-dimethoxy-5-methylphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 500393
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: c1(C(N(Cc2nocc2)C)C(=O)O)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C(N(Cc1nocc1)C)C(=O)O)C
• InChI: InChI=1S/C16H20N2O5/c1-10-7-12(15(22-4)13(8-10)21-3)14(16(19)20)18(2)9-11-5-6-23-17-11/h5-8,14H,9H2,1-4H3,(H,19,20)
• InChIKey: SSKJCDWJZNWSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,3-dimethoxy-5-methylphenyl)[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• 别名: (2,3-dimethoxy-5-methylphenyl)[(isoxazol-3-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9095068
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30581307
• LogD (pH = 7.4): -1.2130091
• Log P: 0.8300529
• 摩尔折射率: 83.9306 cm^3
• 极化性: 32.1643 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: 2.01
• LOG S: -5.32
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7