2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide

• ChemBase编号: 845269
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1nc2c(o1)ccc(c2)OC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1nc2c(o1)ccc(c2)OC
• InChI: InChI=1S/C15H17N5O3S/c1-3-12-18-15(20-19-12)24-8-13(21)16-7-14-17-10-6-9(22-2)4-5-11(10)23-14/h4-6H,3,7-8H2,1-2H3,(H,16,21)(H,18,19,20)
• InChIKey: LMCHYUKNHCZYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.2463255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9455346
• LogD (pH = 7.4): 1.8901995
• Log P: 1.9463025
• 摩尔折射率: 90.422 cm^3
• 极化性: 35.30178 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.17
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7