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

• ChemBase编号: 832273
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NC1CCCc2c1cccc2
• InChI: InChI=1S/C23H26N6O2/c30-22(27-19-8-3-6-17-5-1-2-7-18(17)19)20-16-31-21(26-20)15-28-11-13-29(14-12-28)23-24-9-4-10-25-23/h1-2,4-5,7,9-10,16,19H,3,6,8,11-15H2,(H,27,30)
• InChIKey: XOCBDZOZIHREDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.345021
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4257798
• LogD (pH = 7.4): 2.594017
• Log P: 2.5966487
• 摩尔折射率: 118.1935 cm^3
• 极化性: 44.260548 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.41
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5