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

• ChemBase编号: 474396
• 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)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O3/c1-14(12-26-2)21-19(25)16-13-27-18(22-16)11-23-7-9-24(10-8-23)17-6-4-3-5-15(17)20/h3-6,13-14H,7-12H2,1-2H3,(H,21,25)
• InChIKey: ZLSDFURESSAFMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.339486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4486268
• LogD (pH = 7.4): 1.6373786
• Log P: 1.6404084
• 摩尔折射率: 100.4675 cm^3
• 极化性: 37.67844 Å^3
• 极化表面积: 70.84 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: 1.49
• LOG S: -3.36
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6