2-(furan-2-yl)-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 450176
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2cnc(nc2)c2occc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)C1CCCN1Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H19N5O2/c1-2-6-16(7-3-1)19-24-21(28-25-19)17-8-4-10-26(17)14-15-12-22-20(23-13-15)18-9-5-11-27-18/h1-3,5-7,9,11-13,17H,4,8,10,14H2
• InChIKey: OPEQSXOTBUSZMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-furyl)-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5647278
• LogD (pH = 7.4): 3.881555
• Log P: 4.008374
• 摩尔折射率: 126.3201 cm^3
• 极化性: 40.674976 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.31
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5