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

• ChemBase编号: 833512
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(C(N(Cc2nocc2)C)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(N(Cc1nocc1)C)C(=O)O
• InChI: InChI=1S/C14H17N3O4/c1-3-20-13-11(5-4-7-15-13)12(14(18)19)17(2)9-10-6-8-21-16-10/h4-8,12H,3,9H2,1-2H3,(H,18,19)
• InChIKey: YQWURFQZDCPFPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7020047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4714147
• LogD (pH = 7.4): -1.9396415
• Log P: 0.27030206
• 摩尔折射率: 75.3314 cm^3
• 极化性: 28.836359 Å^3
• 极化表面积: 88.69 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: 1.45
• LOG S: -4.63
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7