N-[(2,5-difluorophenyl)methyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 659139
• 分子式: C20H20F2N6O2
• 平均质量: 414.4086064
• 单一同位素质量: 414.16158035
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)F
• InChI: InChI=1S/C20H20F2N6O2/c21-15-2-3-16(22)14(10-15)11-25-19(29)17-13-30-18(26-17)12-27-6-8-28(9-7-27)20-23-4-1-5-24-20/h1-5,10,13H,6-9,11-12H2,(H,25,29)
• InChIKey: CAXPVVPSDWTPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(2,5-difluorobenzyl)-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.100855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7223265
• LogD (pH = 7.4): 1.8906236
• Log P: 1.8932595
• 摩尔折射率: 106.4445 cm^3
• 极化性: 39.015507 Å^3
• 极化表面积: 87.39 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: 1
• Log P: 1.35
• LOG S: -4.22
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6