2-(2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-4-(pyrimidin-5-yl)phenoxy)acetic acid

• ChemBase编号: 646959
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(cc(c2cncnc2)ccc1OCC(=O)O)CN(Cc1nocc1)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)O)c1cncnc1)Cc1nocc1
• InChI: InChI=1S/C18H18N4O4/c1-22(10-16-4-5-26-21-16)9-14-6-13(15-7-19-12-20-8-15)2-3-17(14)25-11-18(23)24/h2-8,12H,9-11H2,1H3,(H,23,24)
• InChIKey: ZDGUQIHYIDFIRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-4-(pyrimidin-5-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}-4-(pyrimidin-5-yl)phenoxyacetic acid
• 别名: (2-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}-4-pyrimidin-5-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0110385
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5429394
• LogD (pH = 7.4): -2.2409148
• Log P: -1.500117
• 摩尔折射率: 94.4814 cm^3
• 极化性: 36.988758 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.97
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 8