2-(4-methoxy-2-methylphenyl)-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 595833
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c([nH]cc1C)CN(C(c1c(cc(cc1)OC)C)C(=O)O)C
• Canonical SMILES: COc1ccc(c(c1)C)C(N(Cc1[nH]cc(n1)C)C)C(=O)O
• InChI: InChI=1S/C16H21N3O3/c1-10-7-12(22-4)5-6-13(10)15(16(20)21)19(3)9-14-17-8-11(2)18-14/h5-8,15H,9H2,1-4H3,(H,17,18)(H,20,21)
• InChIKey: AQPAMNKTLMIPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.868854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.093650855
• LogD (pH = 7.4): -1.0741407
• Log P: -0.12036777
• 摩尔折射率: 83.4209 cm^3
• 极化性: 32.191822 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.98
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6