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

• ChemBase编号: 319020
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H19FN2O2/c1-3-15-19-11(2)16(22-15)17(21)20-10-4-5-14(20)12-6-8-13(18)9-7-12/h6-9,14H,3-5,10H2,1-2H3
• InChIKey: TVJLTXGXIQWBLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4208405
• LogD (pH = 7.4): 2.420841
• Log P: 2.420841
• 摩尔折射率: 81.216 cm^3
• 极化性: 30.448906 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: 1.07
• LOG S: -2.32
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3