N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 428672
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(=O)N(Cc2nc(on2)C2CCC2)CC)c(oc(c1)C)C
• Canonical SMILES: CCN(C(=O)c1cc(oc1C)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H21N3O3/c1-4-19(16(20)13-8-10(2)21-11(13)3)9-14-17-15(22-18-14)12-6-5-7-12/h8,12H,4-7,9H2,1-3H3
• InChIKey: RAHPLYYOQZDWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,5-dimethylfuran-3-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,5-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4249485
• LogD (pH = 7.4): 2.4249485
• Log P: 2.4249485
• 摩尔折射率: 83.6715 cm^3
• 极化性: 30.414444 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.22
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4