5-methyl-2-phenyl-N-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 491143
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NC(c1nc(no1)CCC)C
• Canonical SMILES: CCCc1noc(n1)C(NC(=O)c1cc(oc1c1ccccc1)C)C
• InChI: InChI=1S/C19H21N3O3/c1-4-8-16-21-19(25-22-16)13(3)20-18(23)15-11-12(2)24-17(15)14-9-6-5-7-10-14/h5-7,9-11,13H,4,8H2,1-3H3,(H,20,23)
• InChIKey: GJCQSRJKOFVASI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.692765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.673903
• LogD (pH = 7.4): 3.673903
• Log P: 3.673903
• 摩尔折射率: 95.6118 cm^3
• 极化性: 36.576714 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 3.4
• LOG S: -4.58
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6