2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 712379
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)CC1(C)COC1
• InChI: InChI=1S/C21H27FN4O3/c1-21(14-28-15-21)13-24(2)20(27)17-12-29-19(23-17)11-25-7-9-26(10-8-25)18-6-4-3-5-16(18)22/h3-6,12H,7-11,13-15H2,1-2H3
• InChIKey: MTKALHDDVLPQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5255793
• LogD (pH = 7.4): 1.7139328
• Log P: 1.7169502
• 摩尔折射率: 108.0835 cm^3
• 极化性: 40.624958 Å^3
• 极化表面积: 62.05 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: 0
• Log P: 0.43
• LOG S: -2.5
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6