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

• ChemBase编号: 781695
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(nc(c(o1)C)CN1[C@H](CO)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C19H26N2O3/c1-12-13(2)18(23-4)8-7-16(12)19-20-17(14(3)24-19)10-21-9-5-6-15(21)11-22/h7-8,15,22H,5-6,9-11H2,1-4H3/t15-/m0/s1
• InChIKey: BMCXALOEFCCQKK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[2-(4-methoxy-2,3-dimethylphenyl)-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): 0.36036956
• LogD (pH = 7.4): 2.1220253
• Log P: 2.8069715
• 摩尔折射率: 105.0883 cm^3
• 极化性: 36.854424 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: 2.64
• LOG S: -2.89
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4