N-methyl-2-[4-(methylsulfanyl)phenyl]-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 662615
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1c(noc1CN(C(=O)Cc1ccc(SC)cc1)C)c1cnccc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H18N4O2S/c1-22(17(23)10-13-5-7-15(25-2)8-6-13)12-16-20-18(21-24-16)14-4-3-9-19-11-14/h3-9,11H,10,12H2,1-2H3
• InChIKey: WZVQMULVMNDCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(methylsulfanyl)phenyl]-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[4-(methylsulfanyl)phenyl]-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-methyl-2-[4-(methylthio)phenyl]-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7845798
• LogD (pH = 7.4): 2.7902825
• Log P: 2.7903557
• 摩尔折射率: 109.55 cm^3
• 极化性: 37.871696 Å^3
• 极化表面积: 72.12 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: 2.68
• LOG S: -4.07
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6