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

• ChemBase编号: 750122
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1oc(cc1)CSC)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H19N3O3S/c1-9(2)13-15-12(16-20-13)7-17(3)14(18)11-6-5-10(19-11)8-21-4/h5-6,9H,7-8H2,1-4H3
• InChIKey: CWSKDWQANMHHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylsulfanyl)methyl]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-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): 2.240426
• LogD (pH = 7.4): 2.240426
• Log P: 2.240426
• 摩尔折射率: 83.2292 cm^3
• 极化性: 30.680998 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: 1.32
• LOG S: -2.58
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6