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

• ChemBase编号: 500409
• 分子式: C22H20ClFN2O4
• 平均质量: 430.8566032
• 单一同位素质量: 430.10956303
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)noc(c1)COc1c(cc(cc1)Cl)OC
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C22H20ClFN2O4/c1-28-21-11-15(23)6-9-20(21)29-13-17-12-18(25-30-17)22(27)26-10-2-3-19(26)14-4-7-16(24)8-5-14/h4-9,11-12,19H,2-3,10,13H2,1H3
• InChIKey: SSIRUUZKJZBNFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.28755
• LogD (pH = 7.4): 4.28755
• Log P: 4.28755
• 摩尔折射率: 110.2613 cm^3
• 极化性: 41.639576 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.96
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5