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

• ChemBase编号: 336650
• 分子式: C21H17F3N2O3
• 平均质量: 402.3664896
• 单一同位素质量: 402.11912707
• SMILES: c1(C(=O)N2CC(c3c(F)cccc3)CC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H17F3N2O3/c22-17-4-2-1-3-16(17)13-7-8-26(11-13)21(27)20-10-15(29-25-20)12-28-14-5-6-18(23)19(24)9-14/h1-6,9-10,13H,7-8,11-12H2
• InChIKey: PQUSGJLDTBSYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(3,4-difluorophenoxy)methyl]-3-{[3-(2-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): 3.841117
• LogD (pH = 7.4): 3.841117
• Log P: 3.841117
• 摩尔折射率: 99.7099 cm^3
• 极化性: 36.684948 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: 3.53
• LOG S: -6.15
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5