N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylfuran-3-carboxamide

• ChemBase编号: 765125
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: c1(C(=O)N(Cc2nc(no2)COC)CC)c(occ1)C
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1ccoc1C)CC
• InChI: InChI=1S/C13H17N3O4/c1-4-16(13(17)10-5-6-19-9(10)2)7-12-14-11(8-18-3)15-20-12/h5-6H,4,7-8H2,1-3H3
• InChIKey: GNUITMLWGPQORT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methylfuran-3-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90341735
• LogD (pH = 7.4): 0.90341735
• Log P: 0.90341735
• 摩尔折射率: 72.975 cm^3
• 极化性: 26.533764 Å^3
• 极化表面积: 81.6 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: 0.13
• LOG S: -2.66
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6