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

• ChemBase编号: 742488
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C17H21FN2O3/c1-11-15(9-20-7-3-4-13(20)10-21)19-17(23-11)12-5-6-14(18)16(8-12)22-2/h5-6,8,13,21H,3-4,7,9-10H2,1-2H3/t13-/m0/s1
• InChIKey: WILIOSIJVSECCP-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.01
• LOG S: -2.53
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.47795755
• LogD (pH = 7.4): 1.277161
• Log P: 1.9228306
• 摩尔折射率: 95.2223 cm^3
• 极化性: 33.009842 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
• Acid pKa: 15.111923
• 质子受体: 4
• 质子供体: 1