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

• ChemBase编号: 440635
• 分子式: C16H18F2N2O2
• 平均质量: 308.3231264
• 单一同位素质量: 308.13363427
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H18F2N2O2/c1-10-15(8-20-4-2-3-14(20)9-21)19-16(22-10)11-5-12(17)7-13(18)6-11/h5-7,14,21H,2-4,8-9H2,1H3/t14-/m0/s1
• InChIKey: OEJAETRREJECPS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[2-(3,5-difluorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1306131
• LogD (pH = 7.4): 1.6164191
• Log P: 2.223204
• 摩尔折射率: 88.9755 cm^3
• 极化性: 30.196463 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: 2.28
• LOG S: -2.96
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4