5-({[(cyclopropylamino)(ethoxy)phosphoryl]sulfanyl}methyl)-3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 84421
• 分子式: C17H22N3O3PS3
• 平均质量: 443.543641
• 单一同位素质量: 443.05609121
• SMILES: n1c(onc1c1ccc(cc1)C1SCCS1)CSP(=O)(NC1CC1)OCC
• Canonical SMILES: CCOP(=O)(NC1CC1)SCc1onc(n1)c1ccc(cc1)C1SCCS1
• InChI: InChI=1S/C17H22N3O3PS3/c1-2-22-24(21,20-14-7-8-14)27-11-15-18-16(19-23-15)12-3-5-13(6-4-12)17-25-9-10-26-17/h3-6,14,17H,2,7-11H2,1H3,(H,20,21)
• InChIKey: UEOFCSFVFAIAJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(cyclopropylamino)(ethoxy)phosphoryl]sulfanyl}methyl)-3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-({[cyclopropylamino(ethoxy)phosphoryl]sulfanyl}methyl)-3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazole
• 别名: 5-[(Ethoxy cyclopropylaminophosphonyl)thiomethyl]-3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD00125241
• PubChem SID: 162071537
• PubChem CID: 2782076

理论计算性质

• Acid pKa: 14.150979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9610453
• LogD (pH = 7.4): 3.9610453
• Log P: 3.9610453
• 摩尔折射率: 126.3019 cm^3
• 极化性: 45.220215 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true