2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-2-[4-(hydroxymethyl)phenyl]acetic acid

• ChemBase编号: 505291
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(n(ccn1)CC)CN(C(C(=O)O)c1ccc(cc1)CO)C
• Canonical SMILES: OCc1ccc(cc1)C(N(Cc1nccn1CC)C)C(=O)O
• InChI: InChI=1S/C16H21N3O3/c1-3-19-9-8-17-14(19)10-18(2)15(16(21)22)13-6-4-12(11-20)5-7-13/h4-9,15,20H,3,10-11H2,1-2H3,(H,21,22)
• InChIKey: XRWABCNVIPZNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-2-[4-(hydroxymethyl)phenyl]acetic acid
• IUPAC传统名: {[(1-ethylimidazol-2-yl)methyl](methyl)amino}[4-(hydroxymethyl)phenyl]acetic acid
• 别名: [[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino][4-(hydroxymethyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8684194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39371783
• LogD (pH = 7.4): -1.4658452
• Log P: -0.39828047
• 摩尔折射率: 83.7862 cm^3
• 极化性: 32.20098 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -4.91
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7