4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-1-methyl-3-(propan-2-yl)piperazin-2-one

• ChemBase编号: 667756
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: N1(C(=O)c2nc(oc2)COc2cc(F)ccc2)C(C(=O)N(CC1)C)C(C)C
• Canonical SMILES: CC(C1C(=O)N(C)CCN1C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C19H22FN3O4/c1-12(2)17-19(25)22(3)7-8-23(17)18(24)15-10-27-16(21-15)11-26-14-6-4-5-13(20)9-14/h4-6,9-10,12,17H,7-8,11H2,1-3H3
• InChIKey: JOFPSSMBQXCUCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.764513
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7847775
• LogD (pH = 7.4): 1.7847775
• Log P: 1.7847775
• 摩尔折射率: 95.1071 cm^3
• 极化性: 36.258045 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: 0.04
• LOG S: -3.28
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5