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

• ChemBase编号: 507107
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)c1ccc(cc1)OC)Cc1noc(n1)C
• InChI: InChI=1S/C18H19N3O4/c1-4-21(11-17-19-12(2)25-20-17)18(22)16-10-9-15(24-16)13-5-7-14(23-3)8-6-13/h5-10H,4,11H2,1-3H3
• InChIKey: HTUJNXJXBRGYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(4-methoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-ethyl-5-(4-methoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]furan-2-carboxamide
• 别名: N-ethyl-5-(4-methoxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-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): 2.1885874
• LogD (pH = 7.4): 2.1885874
• Log P: 2.1885874
• 摩尔折射率: 92.7263 cm^3
• 极化性: 35.504753 Å^3
• 极化表面积: 81.6 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.57
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6