1-[4-({3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 739125
• 分子式: C23H21FN2O4
• 平均质量: 408.4222432
• 单一同位素质量: 408.14853538
• SMILES: c1(C(=O)N2CC(c3c(F)cccc3)CC2)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C23H21FN2O4/c1-15(27)16-6-8-18(9-7-16)29-14-19-12-22(25-30-19)23(28)26-11-10-17(13-26)20-4-2-3-5-21(20)24/h2-9,12,17H,10-11,13-14H2,1H3
• InChIKey: AUGQYQULVNNWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-{4-[(3-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-5-isoxazolyl)methoxy]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1133606
• LogD (pH = 7.4): 3.1133606
• Log P: 3.1133606
• 摩尔折射率: 109.6799 cm^3
• 极化性: 40.936806 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.4
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6