2-(2-chloro-4-fluorophenoxymethyl)-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 661023
• 分子式: C17H18ClFN2O4
• 平均质量: 368.7872232
• 单一同位素质量: 368.09391297
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN2O4/c1-23-8-11-4-5-21(7-11)17(22)14-9-25-16(20-14)10-24-15-3-2-12(19)6-13(15)18/h2-3,6,9,11H,4-5,7-8,10H2,1H3
• InChIKey: XQHCXLPEVABECA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1,3-oxazole
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0044699
• LogD (pH = 7.4): 2.0044699
• Log P: 2.0044699
• 摩尔折射率: 89.2849 cm^3
• 极化性: 34.022427 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: 0.93
• LOG S: -4.02
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5