3-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole

• ChemBase编号: 405106
• 分子式: C21H17ClF2N2O3
• 平均质量: 418.8210864
• 单一同位素质量: 418.08957653
• SMILES: c1(C(=O)N2CC(c3cc(Cl)ccc3)CC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C21H17ClF2N2O3/c22-15-4-1-3-13(9-15)14-7-8-26(11-14)21(27)19-10-16(29-25-19)12-28-20-17(23)5-2-6-18(20)24/h1-6,9-10,14H,7-8,11-12H2
• InChIKey: RPLKJBAMQQWLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole
• IUPAC传统名: 3-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-5-(2,6-difluorophenoxymethyl)-1,2-oxazole
• 别名: 3-{[3-(3-chlorophenyl)-1-pyrrolidinyl]carbonyl}-5-[(2,6-difluorophenoxy)methyl]isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3024597
• LogD (pH = 7.4): 4.3024597
• Log P: 4.3024597
• 摩尔折射率: 104.2983 cm^3
• 极化性: 38.851345 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: 3.77
• LOG S: -6.69
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5