N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 791083
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C16H16N4O3/c1-3-20-14(17-9-18-20)10(2)19-15(21)12-8-11-6-4-5-7-13(11)23-16(12)22/h4-10H,3H2,1-2H3,(H,19,21)
• InChIKey: GIDNUGRZOZOADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-oxochromene-3-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.983379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.251849
• LogD (pH = 7.4): 1.2518778
• Log P: 1.2518884
• 摩尔折射率: 95.6014 cm^3
• 极化性: 31.589905 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.34
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 4