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

• ChemBase编号: 352912
• 分子式: C21H23ClN6O2
• 平均质量: 426.89932
• 单一同位素质量: 426.15710169
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCCc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN6O2/c22-17-5-2-1-4-16(17)6-9-23-20(29)18-15-30-19(26-18)14-27-10-12-28(13-11-27)21-24-7-3-8-25-21/h1-5,7-8,15H,6,9-14H2,(H,23,29)
• InChIKey: SHFQCSILLWXOED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.242434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3295355
• LogD (pH = 7.4): 2.497926
• Log P: 2.5005615
• 摩尔折射率: 115.5715 cm^3
• 极化性: 43.285843 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: 1.9
• LOG S: -4.62
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7