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

• ChemBase编号: 688359
• 分子式: C21H17F3N2O3
• 平均质量: 402.3664896
• 单一同位素质量: 402.11912707
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)noc(c1)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C21H17F3N2O3/c22-14-5-3-13(4-6-14)19-2-1-9-26(19)21(27)18-11-16(29-25-18)12-28-20-8-7-15(23)10-17(20)24/h3-8,10-11,19H,1-2,9,12H2
• InChIKey: YGIBMCNCUPSAKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.12658
• LogD (pH = 7.4): 4.12658
• Log P: 4.12658
• 摩尔折射率: 99.4261 cm^3
• 极化性: 36.68549 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -6.22
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5