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

• ChemBase编号: 792110
• 分子式: C21H23FN6O2
• 平均质量: 410.4447232
• 单一同位素质量: 410.18665223
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN6O2/c1-26(13-16-3-5-17(22)6-4-16)20(29)18-15-30-19(25-18)14-27-9-11-28(12-10-27)21-23-7-2-8-24-21/h2-8,15H,9-14H2,1H3
• InChIKey: DHGCYVLQMGDFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8037788
• LogD (pH = 7.4): 1.9716142
• Log P: 1.9742336
• 摩尔折射率: 111.1248 cm^3
• 极化性: 41.092224 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.38
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6