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

• ChemBase编号: 465342
• 分子式: C18H20ClFN2O3
• 平均质量: 366.8144032
• 单一同位素质量: 366.11464841
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CC(CC1)CCC
• Canonical SMILES: CCCC1CCN(C1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H20ClFN2O3/c1-2-3-12-6-7-22(9-12)18(23)15-10-25-17(21-15)11-24-16-5-4-13(20)8-14(16)19/h4-5,8,10,12H,2-3,6-7,9,11H2,1H3
• InChIKey: QFVSMTREHPKFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-4-(3-propylpyrrolidine-1-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-4-(3-propylpyrrolidine-1-carbonyl)-1,3-oxazole
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-4-[(3-propylpyrrolidin-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): 3.6456025
• LogD (pH = 7.4): 3.6456025
• Log P: 3.6456025
• 摩尔折射率: 91.9058 cm^3
• 极化性: 35.094913 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: 1.86
• LOG S: -3.46
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6