5-(2-chloro-4-fluorophenoxymethyl)-3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazole

• ChemBase编号: 671937
• 分子式: C21H24ClFN2O3
• 平均质量: 406.8782632
• 单一同位素质量: 406.14594854
• SMILES: c1(C(=O)N2CC(CC2)C2CCCCC2)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C21H24ClFN2O3/c22-18-10-16(23)6-7-20(18)27-13-17-11-19(24-28-17)21(26)25-9-8-15(12-25)14-4-2-1-3-5-14/h6-7,10-11,14-15H,1-5,8-9,12-13H2
• InChIKey: OWAJNMYIXNWXEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazole
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-3-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2-oxazole
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-3-[(3-cyclohexyl-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): 4.6275215
• LogD (pH = 7.4): 4.6275215
• Log P: 4.6275215
• 摩尔折射率: 105.1373 cm^3
• 极化性: 39.86802 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: 4.79
• LOG S: -6.73
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5