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

• ChemBase编号: 559211
• 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(C(C(=O)O)c1ccc(cc1)CO)C
• Canonical SMILES: OCc1ccc(cc1)C(C(=O)O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C15H18N2O4/c1-10-7-13(21-16-10)8-17(2)14(15(19)20)12-5-3-11(9-18)4-6-12/h3-7,14,18H,8-9H2,1-2H3,(H,19,20)
• InChIKey: ZQEAJXSTIXGPGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0717611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2684691
• LogD (pH = 7.4): -2.057187
• Log P: -1.2434814
• 摩尔折射率: 77.7701 cm^3
• 极化性: 29.55662 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -4.32
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6