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

• ChemBase编号: 656489
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C18H23FN4O3/c1-21(10-11-24)18(25)15-13-26-17(20-15)12-22-6-8-23(9-7-22)16-5-3-2-4-14(16)19/h2-5,13,24H,6-12H2,1H3
• InChIKey: BDAKKNZODGRWQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61304206
• LogD (pH = 7.4): 0.80136603
• Log P: 0.80438286
• 摩尔折射率: 96.1942 cm^3
• 极化性: 35.78018 Å^3
• 极化表面积: 73.05 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: 1
• Log P: -0.31
• LOG S: -2.89
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6