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

• ChemBase编号: 617802
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: n1c(cco1)CN(Cc1ccc(OCC(=O)O)cc1)C
• Canonical SMILES: CN(Cc1ccon1)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-16(9-12-6-7-20-15-12)8-11-2-4-13(5-3-11)19-10-14(17)18/h2-7H,8-10H2,1H3,(H,17,18)
• InChIKey: ROZAFYZZBLUOPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1919718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2819941
• LogD (pH = 7.4): -1.8096467
• Log P: -1.2705315
• 摩尔折射率: 72.6809 cm^3
• 极化性: 27.862576 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: 0.83
• LOG S: -3.99
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7