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

• ChemBase编号: 569641
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(nc(c(o1)C)CN1[C@H](CO)CCC1)c1c(C)cccc1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H22N2O2/c1-12-6-3-4-8-15(12)17-18-16(13(2)21-17)10-19-9-5-7-14(19)11-20/h3-4,6,8,14,20H,5,7,9-11H2,1-2H3/t14-/m0/s1
• InChIKey: OBBZAICZENQNGI-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0026637414
• LogD (pH = 7.4): 1.7645686
• Log P: 2.4512212
• 摩尔折射率: 93.5839 cm^3
• 极化性: 32.57793 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.37
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4