1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 597521
• 分子式: C21H22FN3O4
• 平均质量: 399.4154832
• 单一同位素质量: 399.15943442
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C21H22FN3O4/c1-14-18(23-20(29-14)16-6-5-15(27-2)12-17(16)22)13-24-7-9-25(10-8-24)21(26)19-4-3-11-28-19/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: PIVPRXDLMKXTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• 别名: 1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8720117
• LogD (pH = 7.4): 2.1312568
• Log P: 2.135803
• 摩尔折射率: 115.1015 cm^3
• 极化性: 39.89297 Å^3
• 极化表面积: 71.95 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: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.96
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4