N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 513234
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: n1c([nH]nc1C)SCC(=O)NC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C15H24N4OS/c1-11(2)6-5-7-12(3)8-9-16-14(20)10-21-15-17-13(4)18-19-15/h6,8H,5,7,9-10H2,1-4H3,(H,16,20)(H,17,18,19)/b12-8+
• InChIKey: VOYMGCMONGZDHV-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.308744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0805976
• LogD (pH = 7.4): 3.0322416
• Log P: 3.0812654
• 摩尔折射率: 91.648 cm^3
• 极化性: 33.911217 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8