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

• ChemBase编号: 565947
• 分子式: C21H23FN6O2
• 平均质量: 410.4447232
• 单一同位素质量: 410.18665223
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H23FN6O2/c22-17-4-1-3-16(13-17)5-8-23-20(29)18-15-30-19(26-18)14-27-9-11-28(12-10-27)21-24-6-2-7-25-21/h1-4,6-7,13,15H,5,8-12,14H2,(H,23,29)
• InChIKey: NBLXNSZIJQIABX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.242445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8681927
• LogD (pH = 7.4): 2.0365832
• Log P: 2.039219
• 摩尔折射率: 110.9831 cm^3
• 极化性: 41.094334 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.48
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7