(3S)-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 827038
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(nc(c(o1)C)CN1C[C@H](CC1)O)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C18H24N2O3/c1-11-8-17(22-4)12(2)7-15(11)18-19-16(13(3)23-18)10-20-6-5-14(21)9-20/h7-8,14,21H,5-6,9-10H2,1-4H3/t14-/m0/s1
• InChIKey: CTCCVQOSKSZLLJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3S)-1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1882373
• LogD (pH = 7.4): 1.8677835
• Log P: 2.2896087
• 摩尔折射率: 100.4437 cm^3
• 极化性: 35.012623 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.63
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4