2-[3-(methoxymethyl)phenyl]-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 565659
• 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(c1cc(COC)ccc1)C(=O)O)C
• Canonical SMILES: COCc1cccc(c1)C(N(Cc1[nH]cc(n1)C)C)C(=O)O
• InChI: InChI=1S/C16H21N3O3/c1-11-8-17-14(18-11)9-19(2)15(16(20)21)13-6-4-5-12(7-13)10-22-3/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,20,21)
• InChIKey: PIVCHAZDWBWXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethyl)phenyl]-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid
• IUPAC传统名: [3-(methoxymethyl)phenyl]({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino})acetic acid
• 别名: [3-(methoxymethyl)phenyl]{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.9023435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.53372365
• LogD (pH = 7.4): -1.5384353
• Log P: -0.5506421
• 摩尔折射率: 83.4836 cm^3
• 极化性: 32.277355 Å^3
• 极化表面积: 78.45 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: 2.29
• LOG S: -5.44
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7