1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea

• ChemBase编号: 548813
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: n1c(onc1CC)c1cc(NC(=O)NCc2nc(no2)CSC)ccc1
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cccc(c1)c1onc(n1)CC
• InChI: InChI=1S/C16H18N6O3S/c1-3-12-20-15(25-21-12)10-5-4-6-11(7-10)18-16(23)17-8-14-19-13(9-26-2)22-24-14/h4-7H,3,8-9H2,1-2H3,(H2,17,18,23)
• InChIKey: XDABGVSHHGZSTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.177585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0824914
• LogD (pH = 7.4): 3.082491
• Log P: 3.0824916
• 摩尔折射率: 111.1237 cm^3
• 极化性: 36.86292 Å^3
• 极化表面积: 118.97 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: 7
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.7
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 7