diethyl({5-methyl-4-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)amine

• ChemBase编号: 626842
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c2nc(no2)c2nnccc2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)c1onc(n1)c1cccnn1)C)CC
• InChI: InChI=1S/C16H19N5O2/c1-4-21(5-2)10-12-9-13(11(3)22-12)16-18-15(20-23-16)14-7-6-8-17-19-14/h6-9H,4-5,10H2,1-3H3
• InChIKey: SVENKJLPZSSEGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0911317
• LogD (pH = 7.4): 0.6252452
• Log P: 2.0617151
• 摩尔折射率: 110.1017 cm^3
• 极化性: 33.606853 Å^3
• 极化表面积: 81.08 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: 0
• Log P: 2.55
• LOG S: -2.65
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6