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

• ChemBase编号: 405855
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)N(Cc1nc(no1)C)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C17H17N3O4/c1-11-18-16(24-19-11)10-20(2)17(21)15-9-8-14(23-15)12-4-6-13(22-3)7-5-12/h4-9H,10H2,1-3H3
• InChIKey: QTSSVYJTFOFIKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8388033
• LogD (pH = 7.4): 1.8388034
• Log P: 1.8388034
• 摩尔折射率: 87.9777 cm^3
• 极化性: 33.668407 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.14
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 5