7-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 542010
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-14-7-9-17-16(13-21(25)26-18(17)11-14)12-20-22-19(23-24-20)10-8-15-5-3-2-4-6-15/h2-7,9,11,13H,8,10,12H2,1H3,(H,22,23,24)
• InChIKey: RFDLPLFVVKTXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 7-methyl-4-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}chromen-2-one
• 别名: 7-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 7.0991497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4055047
• LogD (pH = 7.4): 3.9628255
• Log P: 4.4160748
• 摩尔折射率: 101.802 cm^3
• 极化性: 37.942368 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.94
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5