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

• ChemBase编号: 505688
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)N(Cc1ccncn1)C
• InChI: InChI=1S/C24H28N6O2/c1-28(16-21-9-10-25-19-26-21)24(31)22-18-32-23(27-22)17-30-14-12-29(13-15-30)11-5-8-20-6-3-2-4-7-20/h2-10,18-19H,11-17H2,1H3/b8-5+
• InChIKey: MKDCWMNXATZZRB-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-(pyrimidin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-N-(pyrimidin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-N-(4-pyrimidinylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.02914257
• LogD (pH = 7.4): 1.4857305
• Log P: 1.6774862
• 摩尔折射率: 124.8729 cm^3
• 极化性: 47.114765 Å^3
• 极化表面积: 78.6 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: 7
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.01
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8