3-ethyl-4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1-methylpiperazin-2-one

• ChemBase编号: 861716
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CC)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CCC1C(=O)N(C)CCN1C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C18H20FN3O4/c1-3-15-18(24)21(2)7-8-22(15)17(23)14-10-26-16(20-14)11-25-13-6-4-5-12(19)9-13/h4-6,9-10,15H,3,7-8,11H2,1-2H3
• InChIKey: COFNUXWFBWIESY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.205639
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4198047
• LogD (pH = 7.4): 1.4198047
• Log P: 1.4198047
• 摩尔折射率: 90.6355 cm^3
• 极化性: 34.434048 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.89
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5