3-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 642133
• 分子式: C18H16ClFN4O4
• 平均质量: 406.7954432
• 单一同位素质量: 406.08441091
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C18H16ClFN4O4/c1-10-17(23-28-21-10)15-3-2-6-24(15)18(25)14-8-12(27-22-14)9-26-16-5-4-11(20)7-13(16)19/h4-5,7-8,15H,2-3,6,9H2,1H3
• InChIKey: TWPOQYRAEACHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-{1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole
• 别名: 3-[1-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2-pyrrolidinyl]-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3990977
• LogD (pH = 7.4): 2.3990977
• Log P: 2.3990977
• 摩尔折射率: 98.3131 cm^3
• 极化性: 36.22515 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.73
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5