2-(adamantan-1-ylsulfanyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

• ChemBase编号: 499769
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1c(onc1C)CN(C(=O)CSC12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: CN(C(=O)CSC12CC3CC(C2)CC(C1)C3)Cc1onc(n1)C
• InChI: InChI=1S/C17H25N3O2S/c1-11-18-15(22-19-11)9-20(2)16(21)10-23-17-6-12-3-13(7-17)5-14(4-12)8-17/h12-14H,3-10H2,1-2H3
• InChIKey: MTYSKNAJODBHFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-ylsulfanyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-ylsulfanyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
• 别名: 2-(1-adamantylthio)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8319525
• LogD (pH = 7.4): 1.8319525
• Log P: 1.8319525
• 摩尔折射率: 91.684 cm^3
• 极化性: 35.09637 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.99
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5