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

• ChemBase编号: 533392
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc2c(c1)cccc2)CCO
• InChI: InChI=1S/C19H22N2O3/c1-14-18(13-21(8-10-22)9-11-23)20-19(24-14)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,22-23H,8-11,13H2,1H3
• InChIKey: AEXVEYJACWLISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)({[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2,2'-({[5-methyl-2-(2-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): 0.14912254
• LogD (pH = 7.4): 1.5892289
• Log P: 1.7716101
• 摩尔折射率: 104.074 cm^3
• 极化性: 37.842804 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: -2.39
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7