3-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]propan-1-ol

• ChemBase编号: 383438
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN(CCCO)C
• Canonical SMILES: OCCCN(Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1)C
• InChI: InChI=1S/C21H24N2O3/c1-16-20(15-23(2)12-7-13-24)22-21(25-16)17-8-6-11-19(14-17)26-18-9-4-3-5-10-18/h3-6,8-11,14,24H,7,12-13,15H2,1-2H3
• InChIKey: TUCWUMLMSTXEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]propan-1-ol
• IUPAC传统名: 3-[methyl({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]propan-1-ol
• 别名: 3-(methyl{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}amino)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99489224
• LogD (pH = 7.4): 2.6509156
• Log P: 3.0324824
• 摩尔折射率: 112.4377 cm^3
• 极化性: 40.033905 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.41
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8