4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5-methyl-3-phenyl-1,2-oxazole

• ChemBase编号: 565661
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: c1(C(=O)N2CC(c3c(F)cccc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Fc1ccccc1C1CCN(C1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C21H19FN2O2/c1-14-19(20(23-26-14)15-7-3-2-4-8-15)21(25)24-12-11-16(13-24)17-9-5-6-10-18(17)22/h2-10,16H,11-13H2,1H3
• InChIKey: NDAPRMABXLXADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5-methyl-3-phenyl-1,2-oxazole
• IUPAC传统名: 4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5-methyl-3-phenyl-1,2-oxazole
• 别名: 4-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-5-methyl-3-phenylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.915696
• LogD (pH = 7.4): 3.9156969
• Log P: 3.9156969
• 摩尔折射率: 98.6097 cm^3
• 极化性: 37.74463 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.59
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3