2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)benzoic acid

• ChemBase编号: 724861
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(c(onc1C)C)CN(Cc1c(C(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C15H18N2O3/c1-10-14(11(2)20-16-10)9-17(3)8-12-6-4-5-7-13(12)15(18)19/h4-7H,8-9H2,1-3H3,(H,18,19)
• InChIKey: NQPSVCLOHHVPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.341342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7214019
• LogD (pH = 7.4): -0.83131504
• Log P: -0.72339463
• 摩尔折射率: 77.6527 cm^3
• 极化性: 28.810942 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.17
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5