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

• ChemBase编号: 671178
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(nc(c(o1)C)CN1C[C@H](CC1)O)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C18H24N2O4/c1-11-16(22-3)6-5-14(17(11)23-4)18-19-15(12(2)24-18)10-20-8-7-13(21)9-20/h5-6,13,21H,7-10H2,1-4H3/t13-/m0/s1
• InChIKey: BMNXVUOZNJGCET-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: (3S)-1-{[2-(2,4-dimethoxy-3-methylphenyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4161588
• LogD (pH = 7.4): 1.2387264
• Log P: 1.6185161
• 摩尔折射率: 101.8657 cm^3
• 极化性: 35.779137 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.02
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5