N-ethyl-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidine-3-carboxamide

• ChemBase编号: 708310
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O4/c1-2-20-17(23)12-6-7-22(9-12)18(24)15-10-26-16(21-15)11-25-14-5-3-4-13(19)8-14/h3-5,8,10,12H,2,6-7,9,11H2,1H3,(H,20,23)
• InChIKey: LONCFWVVKGDCSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.64405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.939641
• LogD (pH = 7.4): 0.939641
• Log P: 0.93964106
• 摩尔折射率: 90.9808 cm^3
• 极化性: 34.43411 Å^3
• 极化表面积: 84.67 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: 1
• Log P: -0.9
• LOG S: -2.38
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6