1-[2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 568685
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNCc1nc(no1)c1occc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H17N5O3/c1-10-8-11(2)20(15(21)17-10)6-5-16-9-13-18-14(19-23-13)12-4-3-7-22-12/h3-4,7-8,16H,5-6,9H2,1-2H3
• InChIKey: ZLOKHSHJUHXYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-[2-({[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22802591
• LogD (pH = 7.4): 0.98056
• Log P: 1.0747348
• 摩尔折射率: 95.3532 cm^3
• 极化性: 31.713137 Å^3
• 极化表面积: 96.76 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: 7
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.0
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6