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

• ChemBase编号: 404945
• 分子式: C20H22FN5O3
• 平均质量: 399.4187832
• 单一同位素质量: 399.17066781
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)N(Cc1ccon1)C
• InChI: InChI=1S/C20H22FN5O3/c1-24(12-15-6-11-29-23-15)20(27)17-14-28-19(22-17)13-25-7-9-26(10-8-25)18-5-3-2-4-16(18)21/h2-6,11,14H,7-10,12-13H2,1H3
• InChIKey: CKWRPWNKVZETFF-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-(1,2-oxazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-(3-isoxazolylmethyl)-N-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): 1.4737272
• LogD (pH = 7.4): 1.6619602
• Log P: 1.6649753
• 摩尔折射率: 105.4343 cm^3
• 极化性: 38.914555 Å^3
• 极化表面积: 78.85 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: 6
• 质子供体: 0
• Log P: 0.34
• LOG S: -1.71
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 6