4-[2-(methylsulfanyl)propyl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 322699
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: n1n(cc(n1)CC(SC)C)Cc1nc(oc1)c1ccccc1
• Canonical SMILES: CSC(Cc1nnn(c1)Cc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H18N4OS/c1-12(22-2)8-14-9-20(19-18-14)10-15-11-21-16(17-15)13-6-4-3-5-7-13/h3-7,9,11-12H,8,10H2,1-2H3
• InChIKey: PWGVDKBJKZTBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)propyl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[2-(methylsulfanyl)propyl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2,3-triazole
• 别名: 4-[2-(methylthio)propyl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2951422
• LogD (pH = 7.4): 3.2951472
• Log P: 3.2951472
• 摩尔折射率: 109.3605 cm^3
• 极化性: 34.218437 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.8
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6