3,5-dichloro-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 816502
• 分子式: C14H14Cl2N4O3
• 平均质量: 357.19196
• 单一同位素质量: 356.04429569
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc(c(c(c1)Cl)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H14Cl2N4O3/c1-3-4-23-11-9(15)5-8(6-10(11)16)13(21)17-7(2)12-18-14(22)20-19-12/h3,5-7H,1,4H2,2H3,(H,17,21)(H2,18,19,20,22)
• InChIKey: CDESGZNDBSEKDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3,5-dichloro-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3,5-dichloro-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 7.8991766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5378664
• LogD (pH = 7.4): 2.4301596
• Log P: 2.539465
• 摩尔折射率: 86.369 cm^3
• 极化性: 32.795784 Å^3
• 极化表面积: 91.82 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: 3
• Log P: 2.47
• LOG S: -3.91
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 6