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

• ChemBase编号: 786334
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(C(=O)N(Cc2nc(on2)C(C)C)C)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N(Cc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C14H19N3O3/c1-8(2)13-15-12(16-20-13)7-17(5)14(18)11-6-9(3)19-10(11)4/h6,8H,7H2,1-5H3
• InChIKey: SWALIXIOMCATME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1253595
• LogD (pH = 7.4): 2.1253595
• Log P: 2.1253595
• 摩尔折射率: 76.1241 cm^3
• 极化性: 27.469967 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.7
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4