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

• ChemBase编号: 359328
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(n(ccn1)C)CN(C(c1c(cc(cc1)OC)C)C(=O)O)C
• Canonical SMILES: COc1ccc(c(c1)C)C(N(Cc1nccn1C)C)C(=O)O
• InChI: InChI=1S/C16H21N3O3/c1-11-9-12(22-4)5-6-13(11)15(16(20)21)19(3)10-14-17-7-8-18(14)2/h5-9,15H,10H2,1-4H3,(H,20,21)
• InChIKey: LUKSFYSJJQHDPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8335974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3511264
• LogD (pH = 7.4): -0.68850625
• Log P: 0.33364737
• 摩尔折射率: 83.7261 cm^3
• 极化性: 32.18701 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.7
• LOG S: -5.79
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6