3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase编号: 652056
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(noc1CN(C(=O)Nc1c(SCCC)cccc1)C)C1CC1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C17H22N4O2S/c1-3-10-24-14-7-5-4-6-13(14)18-17(22)21(2)11-15-19-16(20-23-15)12-8-9-12/h4-7,12H,3,8-11H2,1-2H3,(H,18,22)
• InChIKey: GACQRMSJIUSRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-[2-(propylsulfanyl)phenyl]urea
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-[2-(propylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.425755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8297043
• LogD (pH = 7.4): 3.8297002
• Log P: 3.8297043
• 摩尔折射率: 98.0511 cm^3
• 极化性: 36.19395 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7