2,6-dihydroxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 532012
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: c1(C(=O)NCc2cc(no2)CC(C)C)c(O)cccc1O
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)c1c(O)cccc1O)C
• InChI: InChI=1S/C15H18N2O4/c1-9(2)6-10-7-11(21-17-10)8-16-15(20)14-12(18)4-3-5-13(14)19/h3-5,7,9,18-19H,6,8H2,1-2H3,(H,16,20)
• InChIKey: BRLIFWAUJSPBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 2,6-dihydroxy-N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 2,6-dihydroxy-N-[(3-isobutylisoxazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.0365305
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3116906
• LogD (pH = 7.4): 3.2225435
• Log P: 3.312945
• 摩尔折射率: 78.295 cm^3
• 极化性: 29.130693 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 3.38
• LOG S: -3.62
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 5