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

• ChemBase编号: 425788
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(c(c1)C)OC)CCO
• InChI: InChI=1S/C17H24N2O4/c1-12-10-14(4-5-16(12)22-3)17-18-15(13(2)23-17)11-19(6-8-20)7-9-21/h4-5,10,20-21H,6-9,11H2,1-3H3
• InChIKey: UAXDDVHRIOQKRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48861524
• LogD (pH = 7.4): 0.95407045
• Log P: 1.1378835
• 摩尔折射率: 99.1282 cm^3
• 极化性: 34.603035 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.82
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7