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

• ChemBase编号: 556422
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCCC1=CCCCC1
• InChI: InChI=1S/C21H28N6O2/c28-20(22-10-7-17-5-2-1-3-6-17)18-16-29-19(25-18)15-26-11-13-27(14-12-26)21-23-8-4-9-24-21/h4-5,8-9,16H,1-3,6-7,10-15H2,(H,22,28)
• InChIKey: OUWSETRXLLHNMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.242599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.787675
• LogD (pH = 7.4): 1.9560657
• Log P: 1.9587013
• 摩尔折射率: 112.6721 cm^3
• 极化性: 41.879356 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: 1.79
• LOG S: -4.4
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7