1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-ylmethyl)piperazine

• ChemBase编号: 579788
• 分子式: C21H20F2N4O3
• 平均质量: 414.4053064
• 单一同位素质量: 414.15034696
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H20F2N4O3/c22-15-4-5-20(18(23)11-15)29-14-17-12-19(25-30-17)21(28)27-9-7-26(8-10-27)13-16-3-1-2-6-24-16/h1-6,11-12H,7-10,13-14H2
• InChIKey: ZZQHFYUSUMPRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(2-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0353942
• LogD (pH = 7.4): 2.2261636
• Log P: 2.229233
• 摩尔折射率: 105.3695 cm^3
• 极化性: 39.419857 Å^3
• 极化表面积: 71.7 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: 2.02
• LOG S: -3.38
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6