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

• ChemBase编号: 757894
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C(C)C
• InChI: InChI=1S/C20H27FN4O3/c1-15(2)25(11-12-26)20(27)17-14-28-19(22-17)13-23-7-9-24(10-8-23)18-6-4-3-5-16(18)21/h3-6,14-15,26H,7-13H2,1-2H3
• InChIKey: UQXYRBKIXZBGKQ-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-(propan-2-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(2-hydroxyethyl)-N-isopropyl-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-(2-hydroxyethyl)-N-isopropyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3865731
• LogD (pH = 7.4): 1.5747519
• Log P: 1.5777658
• 摩尔折射率: 105.3616 cm^3
• 极化性: 39.43904 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.2
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6