[5-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)furan-2-yl]methanol

• ChemBase编号: 685958
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: c1(onc(c1)CC)CN(Cc1oc(cc1)CO)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc(o1)CO)C
• InChI: InChI=1S/C13H18N2O3/c1-3-10-6-13(18-14-10)8-15(2)7-11-4-5-12(9-16)17-11/h4-6,16H,3,7-9H2,1-2H3
• InChIKey: GSWONWJRGGDNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amino}methyl)furan-2-yl]methanol
• 别名: (5-{[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.45219523
• LogD (pH = 7.4): 0.8473714
• Log P: 0.9684662
• 摩尔折射率: 68.8355 cm^3
• 极化性: 25.90064 Å^3
• 极化表面积: 62.64 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -0.58
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 6