2-{[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}-2-(2-methoxy-5-methylphenyl)acetic acid

• ChemBase编号: 861911
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(N(Cc2n(ccn2)CC)C)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1nccn1CC)C)C(=O)O)C
• InChI: InChI=1S/C17H23N3O3/c1-5-20-9-8-18-15(20)11-19(3)16(17(21)22)13-10-12(2)6-7-14(13)23-4/h6-10,16H,5,11H2,1-4H3,(H,21,22)
• InChIKey: TXMGIGSEHSOPLO-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-(2-methoxy-5-methylphenyl)acetic acid
• IUPAC传统名: {[(1-ethylimidazol-2-yl)methyl](methyl)amino}(2-methoxy-5-methylphenyl)acetic acid
• 别名: [[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino](2-methoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.7085373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83663774
• LogD (pH = 7.4): -0.34231105
• Log P: 0.88723207
• 摩尔折射率: 88.4747 cm^3
• 极化性: 34.02397 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.12
• LOG S: -5.39
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7