2-[(2-hydroxyethyl)({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 837033
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(nc(c(o1)C)CN(CCO)CCO)c1c2c(ccc1)cccc2
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cccc2c1cccc2)CCO
• InChI: InChI=1S/C19H22N2O3/c1-14-18(13-21(9-11-22)10-12-23)20-19(24-14)17-8-4-6-15-5-2-3-7-16(15)17/h2-8,22-23H,9-13H2,1H3
• InChIKey: NPUSOPGCSHLXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2,2'-({[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.291347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15349087
• LogD (pH = 7.4): 1.590778
• Log P: 1.7716101
• 摩尔折射率: 104.074 cm^3
• 极化性: 37.846245 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -1.84
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7