tert-butyl({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(furan-2-ylmethyl)amine

• ChemBase编号: 558082
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(noc1CN(C(C)(C)C)Cc1occc1)c1occc1
• Canonical SMILES: CC(N(Cc1onc(n1)c1ccco1)Cc1ccco1)(C)C
• InChI: InChI=1S/C16H19N3O3/c1-16(2,3)19(10-12-6-4-8-20-12)11-14-17-15(18-22-14)13-7-5-9-21-13/h4-9H,10-11H2,1-3H3
• InChIKey: SUZAVLZYPCMTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(furan-2-ylmethyl)amine
• IUPAC传统名: tert-butyl({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})(furan-2-ylmethyl)amine
• 别名: N-(2-furylmethyl)-N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylpropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2997352
• LogD (pH = 7.4): 2.7887187
• Log P: 2.999595
• 摩尔折射率: 93.1549 cm^3
• 极化性: 31.642406 Å^3
• 极化表面积: 68.44 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: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.95
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6