2-(3-ethoxyphenyl)-2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}acetic acid

• ChemBase编号: 752481
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(onc(c1)C)CN(C(c1cc(OCC)ccc1)C(=O)O)C
• Canonical SMILES: CCOc1cccc(c1)C(N(Cc1onc(c1)C)C)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-4-21-13-7-5-6-12(9-13)15(16(19)20)18(3)10-14-8-11(2)17-22-14/h5-9,15H,4,10H2,1-3H3,(H,19,20)
• InChIKey: ASVICDUWELDAEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethoxyphenyl)-2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}acetic acid
• IUPAC传统名: (3-ethoxyphenyl)({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino})acetic acid
• 别名: (3-ethoxyphenyl){methyl[(3-methylisoxazol-5-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.0830092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20506622
• LogD (pH = 7.4): -1.1086297
• Log P: -0.1682105
• 摩尔折射率: 82.166 cm^3
• 极化性: 31.450289 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.81
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7