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

• ChemBase编号: 521307
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1occc1)CC
• Canonical SMILES: CCN(C(=O)c1ccco1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C14H19N3O3/c1-4-17(14(18)11-6-5-7-19-11)9-12-15-13(20-16-12)8-10(2)3/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: GFCHZVSXHCFJNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2292297
• LogD (pH = 7.4): 2.2292297
• Log P: 2.2292297
• 摩尔折射率: 75.0259 cm^3
• 极化性: 27.617392 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.57
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6