2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 506061
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: n1c(cco1)CN(Cc1c(C(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1ccon1
• InChI: InChI=1S/C13H14N2O3/c1-15(9-11-6-7-18-14-11)8-10-4-2-3-5-12(10)13(16)17/h2-7H,8-9H2,1H3,(H,16,17)
• InChIKey: GLYQHWANBAIDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}benzoic acid
• 别名: 2-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• 摩尔折射率: 67.3893 cm^3
• 极化性: 25.293798 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.3246627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8513231
• LogD (pH = 7.4): -1.3205808
• Log P: -0.84662724

Provided by Chembridge

• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.18