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

• ChemBase编号: 563842
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: n1c(noc1CNC(=O)Nc1cc(c2nnc(o2)C)ccc1C)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C16H18N6O3S/c1-9-4-5-11(15-21-20-10(2)24-15)6-12(9)18-16(23)17-7-14-19-13(8-26-3)22-25-14/h4-6H,7-8H2,1-3H3,(H2,17,18,23)
• InChIKey: QXZSKAVTOAMRGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.353006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.722409
• LogD (pH = 7.4): 1.7224088
• Log P: 1.7224092
• 摩尔折射率: 111.6638 cm^3
• 极化性: 36.789516 Å^3
• 极化表面积: 118.97 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: 7
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.44
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 6