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

• ChemBase编号: 386557
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](CC1)O)O)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C19H26N2O4/c1-11-12(2)18(24-4)6-5-14(11)19-20-15(13(3)25-19)9-21-8-7-16(22)17(23)10-21/h5-6,16-17,22-23H,7-10H2,1-4H3/t16-,17-/m0/s1
• InChIKey: AHIMBLTXPOMBDC-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.061248418
• LogD (pH = 7.4): 1.4854324
• Log P: 1.6592739
• 摩尔折射率: 106.4062 cm^3
• 极化性: 37.480156 Å^3
• 极化表面积: 78.96 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: 6
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.48
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4