2-(2-chloro-4-fluorophenoxymethyl)-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazole

• ChemBase编号: 829610
• 分子式: C18H18ClFN2O3
• 平均质量: 364.7985232
• 单一同位素质量: 364.09899835
• SMILES: c1(C(=O)N2C(C=CC2)CCC)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: CCCC1C=CCN1C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H18ClFN2O3/c1-2-4-13-5-3-8-22(13)18(23)15-10-25-17(21-15)11-24-16-7-6-12(20)9-14(16)19/h3,5-7,9-10,13H,2,4,8,11H2,1H3
• InChIKey: ZTEQHLZPADUFIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1,3-oxazole
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7250516
• LogD (pH = 7.4): 3.7250516
• Log P: 3.7250516
• 摩尔折射率: 92.5846 cm^3
• 极化性: 34.844875 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6