2-(2-methoxy-4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}phenoxy)propanoic acid

• ChemBase编号: 709102
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1c(cnc2c1cccc2)CN(Cc1cc(c(OC(C(=O)O)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC(C(=O)O)C)CN(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C21H23N3O4/c1-14(21(25)26)28-19-9-8-15(10-20(19)27-3)12-24(2)13-16-11-22-17-6-4-5-7-18(17)23-16/h4-11,14H,12-13H2,1-3H3,(H,25,26)
• InChIKey: PHQRPWIYZWZBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-methoxy-4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}phenoxy)propanoic acid
• 别名: 2-(2-methoxy-4-{[methyl(quinoxalin-2-ylmethyl)amino]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.0755992
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.06736749
• LogD (pH = 7.4): -0.38837236
• Log P: 0.07516078
• 摩尔折射率: 103.5884 cm^3
• 极化性: 41.92181 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.95
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 8