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

• ChemBase编号: 338617
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(nc(c(o1)C)CN1[C@H](CO)CCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(cc1F)OC
• InChI: InChI=1S/C17H21FN2O3/c1-11-16(9-20-7-3-4-12(20)10-21)19-17(23-11)14-6-5-13(22-2)8-15(14)18/h5-6,8,12,21H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
• InChIKey: IXGXMZOTOWNXLO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[2-(2-fluoro-4-methoxyphenyl)-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): -0.40796828
• LogD (pH = 7.4): 1.334591
• Log P: 1.9228306
• 摩尔折射率: 95.2223 cm^3
• 极化性: 33.014263 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: 2.21
• LOG S: -2.37
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4