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

• ChemBase编号: 420706
• 分子式: C21H20F2N2O2
• 平均质量: 370.3925064
• 单一同位素质量: 370.14928433
• SMILES: N1(C(=O)C2ON=C(C2)Cc2ccc(F)cc2)CC(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C21H20F2N2O2/c22-16-7-5-14(6-8-16)11-17-12-20(27-24-17)21(26)25-10-9-15(13-25)18-3-1-2-4-19(18)23/h1-8,15,20H,9-13H2
• InChIKey: SPIQYBXYUVSQKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.37572
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7854927
• LogD (pH = 7.4): 3.7867136
• Log P: 3.786729
• 摩尔折射率: 97.3469 cm^3
• 极化性: 37.02256 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.58
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 4