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

• ChemBase编号: 667225
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(n(ccn1)C)CN(Cc1ccc(OCC(=O)O)cc1)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-17(10-14-16-7-8-18(14)2)9-12-3-5-13(6-4-12)21-11-15(19)20/h3-8H,9-11H2,1-2H3,(H,19,20)
• InChIKey: JZCUBLXGQFLFBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84115297
• LogD (pH = 7.4): -1.4737678
• Log P: -0.8372291
• 摩尔折射率: 78.9396 cm^3
• 极化性: 30.426435 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: 1.06
• LOG S: -4.29
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7