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

• ChemBase编号: 624535
• 分子式: C22H32FN5O2
• 平均质量: 417.5201832
• 单一同位素质量: 417.25400351
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)(C)C)C
• InChI: InChI=1S/C22H32FN5O2/c1-22(2,16-26(3)4)15-24-21(29)18-14-30-20(25-18)13-27-9-11-28(12-10-27)19-8-6-5-7-17(19)23/h5-8,14H,9-13,15-16H2,1-4H3,(H,24,29)
• InChIKey: RSTCQIMOQXWHFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2396755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2017493
• LogD (pH = 7.4): 0.40469143
• Log P: 2.3210883
• 摩尔折射率: 116.649 cm^3
• 极化性: 43.98314 Å^3
• 极化表面积: 64.85 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: 2.61
• LOG S: -2.89
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 7