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

• ChemBase编号: 506912
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: n1c(c2oc(c(c2)CN(CC)CC)CC)onc1C1COCC1
• Canonical SMILES: CCN(Cc1cc(oc1CC)c1onc(n1)C1COCC1)CC
• InChI: InChI=1S/C17H25N3O3/c1-4-14-13(10-20(5-2)6-3)9-15(22-14)17-18-16(19-23-17)12-7-8-21-11-12/h9,12H,4-8,10-11H2,1-3H3
• InChIKey: QZKDCQJVUBLVFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.48036283
• LogD (pH = 7.4): 1.2121001
• Log P: 2.7238107
• 摩尔折射率: 100.5003 cm^3
• 极化性: 34.19637 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
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.34
• LOG S: -2.52
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0