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

• ChemBase编号: 421218
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: n1c(onc1C)CN(C(=O)c1oc(cc1)CSC)CC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1onc(n1)C)CC
• InChI: InChI=1S/C13H17N3O3S/c1-4-16(7-12-14-9(2)15-19-12)13(17)11-6-5-10(18-11)8-20-3/h5-6H,4,7-8H2,1-3H3
• InChIKey: OELJTJAJYUMOIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4045787
• LogD (pH = 7.4): 1.4045787
• Log P: 1.4045787
• 摩尔折射率: 78.7764 cm^3
• 极化性: 28.853392 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 0.83
• LOG S: -2.06
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6