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

• ChemBase编号: 673403
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nc(on1)CNCc1cn(nc1)c1cc(OC)ccc1)c1occc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H17N5O3/c1-24-15-5-2-4-14(8-15)23-12-13(10-20-23)9-19-11-17-21-18(22-26-17)16-6-3-7-25-16/h2-8,10,12,19H,9,11H2,1H3
• InChIKey: RGFWHXCHBLWFKM-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}({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.509944
• LogD (pH = 7.4): 2.3816974
• Log P: 2.4190426
• 摩尔折射率: 106.4886 cm^3
• 极化性: 36.99844 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: 1.8
• LOG S: -2.29
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7