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

• ChemBase编号: 527945
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(C(=O)N(Cc2nc(on2)C)C)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1oc(cc1C)COc1ccccc1)C
• InChI: InChI=1S/C18H19N3O4/c1-12-9-15(11-23-14-7-5-4-6-8-14)24-17(12)18(22)21(3)10-16-19-13(2)25-20-16/h4-9H,10-11H2,1-3H3
• InChIKey: CWNJYXYMXRMPTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.407497
• LogD (pH = 7.4): 2.407497
• Log P: 2.407497
• 摩尔折射率: 92.4953 cm^3
• 极化性: 34.114784 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: 1.78
• LOG S: -3.21
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6