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

• ChemBase编号: 496916
• 分子式: C21H22FN3O4
• 平均质量: 399.4154832
• 单一同位素质量: 399.15943442
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C21H22FN3O4/c1-14-17(23-20(29-14)15-5-6-16(22)19(12-15)27-2)13-24-7-9-25(10-8-24)21(26)18-4-3-11-28-18/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: FZCMPDKHSSARRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(furan-2-carbonyl)piperazine
• 别名: 1-{[2-(4-fluoro-3-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): 1.841258
• LogD (pH = 7.4): 2.1305282
• Log P: 2.135803
• 摩尔折射率: 115.1015 cm^3
• 极化性: 39.8886 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: 2.27
• LOG S: -3.15
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4