N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 427243
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(nnc1CNC(=O)Cc1c(onc1C)C)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H21N5O2S/c1-12-15(13(2)25-22-12)9-17(24)19-10-16-20-21-18(26-3)23(16)11-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,19,24)
• InChIKey: HAMYWDKKAWTOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.780523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7024633
• LogD (pH = 7.4): 1.7025361
• Log P: 1.7025386
• 摩尔折射率: 104.1198 cm^3
• 极化性: 38.388477 Å^3
• 极化表面积: 85.84 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: 1
• Log P: -0.58
• LOG S: -3.92
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6