2-{4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 658564
• 分子式: C19H17ClFN5O3
• 平均质量: 417.8213832
• 单一同位素质量: 417.10039533
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H17ClFN5O3/c20-15-9-13(21)1-2-17(15)28-12-14-10-16(24-29-14)19(27)26-7-5-25(6-8-26)18-11-22-3-4-23-18/h1-4,9-11H,5-8,12H2
• InChIKey: KUQZFRWOLWTNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}pyrazine
• 别名: 2-[4-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinyl]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1524284
• LogD (pH = 7.4): 2.1525347
• Log P: 2.152536
• 摩尔折射率: 104.5226 cm^3
• 极化性: 38.595886 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -4.76
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5