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

• ChemBase编号: 558691
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c2nc(no2)C2COCC2)c(oc(c1)CN(CC)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1cc(c(o1)c1ccccc1)c1onc(n1)C1COCC1)CC
• InChI: InChI=1S/C21H25N3O3/c1-3-24(4-2)13-17-12-18(19(26-17)15-8-6-5-7-9-15)21-22-20(23-27-21)16-10-11-25-14-16/h5-9,12,16H,3-4,10-11,13-14H2,1-2H3
• InChIKey: MGBVYYNPXNQFHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18760806
• LogD (pH = 7.4): 1.693543
• Log P: 3.6066587
• 摩尔折射率: 115.8403 cm^3
• 极化性: 41.53664 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.71
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7