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

• ChemBase编号: 323201
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C22H26N6O3/c1-26(14-17-6-3-4-7-19(17)30-2)21(29)18-16-31-20(25-18)15-27-10-12-28(13-11-27)22-23-8-5-9-24-22/h3-9,16H,10-15H2,1-2H3
• InChIKey: SZRGPDIZQMWZJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5034071
• LogD (pH = 7.4): 1.671241
• Log P: 1.6738604
• 摩尔折射率: 117.3716 cm^3
• 极化性: 43.918377 Å^3
• 极化表面积: 87.83 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: 7
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.23
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6