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

• ChemBase编号: 553952
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1(onc(c1)C)CN(Cc1ccc(OCC(=O)O)cc1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-11-7-14(21-16-11)9-17(2)8-12-3-5-13(6-4-12)20-10-15(18)19/h3-7H,8-10H2,1-2H3,(H,18,19)
• InChIKey: QFLCGEJJKQFYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.192267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.348153
• LogD (pH = 7.4): -1.5676917
• Log P: -1.3490903
• 摩尔折射率: 77.6721 cm^3
• 极化性: 29.617956 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: 1.29
• LOG S: -4.49
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7