2-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}benzoic acid

• ChemBase编号: 733841
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c(noc1CN(Cc1c(C(=O)O)cccc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C19H19N3O3/c1-13-6-5-8-14(10-13)18-20-17(25-21-18)12-22(2)11-15-7-3-4-9-16(15)19(23)24/h3-10H,11-12H2,1-2H3,(H,23,24)
• InChIKey: QJMZWHAKEYWODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}benzoic acid
• IUPAC传统名: 2-{[methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}benzoic acid
• 别名: 2-[(methyl{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3176737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2579768
• LogD (pH = 7.4): 0.90706486
• Log P: 1.2589837
• 摩尔折射率: 106.8649 cm^3
• 极化性: 36.44117 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.34
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6