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

• ChemBase编号: 334399
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H25FN4O3/c1-30-18-8-6-17(7-9-18)14-25-23(29)20-16-31-22(26-20)15-27-10-12-28(13-11-27)21-5-3-2-4-19(21)24/h2-9,16H,10-15H2,1H3,(H,25,29)
• InChIKey: KZFRWJZMXGMJPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.52

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.236906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6458168
• LogD (pH = 7.4): 2.8345795
• Log P: 2.8376107
• 摩尔折射率: 116.081 cm^3
• 极化性: 43.5286 Å^3
• 极化表面积: 70.84 Å^2