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

• ChemBase编号: 590532
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C18H24N2O3/c1-12-9-14(6-7-17(12)22-3)18-19-16(13(2)23-18)10-20-8-4-5-15(20)11-21/h6-7,9,15,21H,4-5,8,10-11H2,1-3H3/t15-/m0/s1
• InChIKey: HMSPLUJWVMLRSE-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15243196
• LogD (pH = 7.4): 1.6091441
• Log P: 2.29355
• 摩尔折射率: 100.0471 cm^3
• 极化性: 35.090042 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.8
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4