2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide

• ChemBase编号: 604385
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCCc1oc(cc1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCCc1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C19H22N4O3/c1-3-22-18(15-7-5-4-6-8-15)21-23(19(22)25)13-17(24)20-12-11-16-10-9-14(2)26-16/h4-10H,3,11-13H2,1-2H3,(H,20,24)
• InChIKey: CDIHXKOMTIIVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-[2-(5-methylfuran-2-yl)ethyl]acetamide
• 别名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(5-methyl-2-furyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.912255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0374336
• LogD (pH = 7.4): 2.0374336
• Log P: 2.0374336
• 摩尔折射率: 98.2002 cm^3
• 极化性: 36.844944 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.58
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 7