{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amine

• ChemBase编号: 746332
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(nc(on1)CNC(c1n(ncc1)C)COC)c1occc1
• Canonical SMILES: COCC(c1ccnn1C)NCc1onc(n1)c1ccco1
• InChI: InChI=1S/C14H17N5O3/c1-19-11(5-6-16-19)10(9-20-2)15-8-13-17-14(18-22-13)12-4-3-7-21-12/h3-7,10,15H,8-9H2,1-2H3
• InChIKey: YLUYHRBXPVDKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4896023
• LogD (pH = 7.4): 0.7756291
• Log P: 0.7808229
• 摩尔折射率: 101.1583 cm^3
• 极化性: 30.396793 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.32
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7