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

• ChemBase编号: 471235
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H25FN4O3/c1-26-12-4-7-21-19(25)16-14-27-18(22-16)13-23-8-10-24(11-9-23)17-6-3-2-5-15(17)20/h2-3,5-6,14H,4,7-13H2,1H3,(H,21,25)
• InChIKey: XTAKZNYJWGQEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0918965
• LogD (pH = 7.4): 1.2807599
• Log P: 1.2837931
• 摩尔折射率: 100.9141 cm^3
• 极化性: 37.678463 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7