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

• ChemBase编号: 490208
• 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)NCC1CCOCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCC1CCOCC1
• InChI: InChI=1S/C21H27FN4O3/c22-17-3-1-2-4-19(17)26-9-7-25(8-10-26)14-20-24-18(15-29-20)21(27)23-13-16-5-11-28-12-6-16/h1-4,15-16H,5-14H2,(H,23,27)
• InChIKey: KJQIPPNXCGVLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-(tetrahydro-2H-pyran-4-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.243112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.500703
• LogD (pH = 7.4): 1.6895626
• Log P: 1.6925957
• 摩尔折射率: 108.2987 cm^3
• 极化性: 40.625076 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 1.37
• LOG S: -3.43
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6