N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,6-dihydroxy-N-methylbenzamide

• ChemBase编号: 664386
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c1(CN(C(=O)c2c(O)cccc2O)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)c1c(O)cccc1O)Cc1c(C)noc1C
• InChI: InChI=1S/C14H16N2O4/c1-8-10(9(2)20-15-8)7-16(3)14(19)13-11(17)5-4-6-12(13)18/h4-6,17-18H,7H2,1-3H3
• InChIKey: GXVFLVRTZRJSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,6-dihydroxy-N-methylbenzamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,6-dihydroxy-N-methylbenzamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-2,6-dihydroxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 8.022448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3827224
• LogD (pH = 7.4): 2.2909508
• Log P: 2.3840575
• 摩尔折射率: 74.6874 cm^3
• 极化性: 27.227037 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.51
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3