diethyl({2-ethyl-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]furan-3-yl}methyl)amine

• ChemBase编号: 780316
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(noc1c1oc(c(c1)CN(CC)CC)CC)c1nnc(cc1)C
• Canonical SMILES: CCN(Cc1cc(oc1CC)c1onc(n1)c1ccc(nn1)C)CC
• InChI: InChI=1S/C18H23N5O2/c1-5-15-13(11-23(6-2)7-3)10-16(24-15)18-19-17(22-25-18)14-9-8-12(4)20-21-14/h8-10H,5-7,11H2,1-4H3
• InChIKey: APMVMERZJYHZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({2-ethyl-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]furan-3-yl}methyl)amine
• IUPAC传统名: diethyl({2-ethyl-5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]furan-3-yl}methyl)amine
• 别名: N-ethyl-N-({2-ethyl-5-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-3-furyl}methyl)ethanamine

理论计算性质

JChem

• 摩尔折射率: 119.2172 cm^3
• 极化性: 37.214275 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4473533
• LogD (pH = 7.4): 1.2457377
• Log P: 2.755652

Provided by Chembridge

• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.39