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

• ChemBase编号: 584940
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c([nH]cc1C)CN(Cc1c(OCC(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-11-7-16-14(17-11)9-18(2)8-12-5-3-4-6-13(12)21-10-15(19)20/h3-7H,8-10H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: JCCYQZWYSWKIQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1041205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0171195
• LogD (pH = 7.4): -1.8846289
• Log P: -0.99136966
• 摩尔折射率: 78.6344 cm^3
• 极化性: 30.431469 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: 1.28
• LOG S: -4.47
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7