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

• ChemBase编号: 616678
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-14-17-10-9-16(27-2)12-19(17)28-22(26)18(14)13-21-23-20(24-25-21)11-8-15-6-4-3-5-7-15/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,23,24,25)
• InChIKey: LSEGBQGMCJPTBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.088894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0677037
• LogD (pH = 7.4): 3.990487
• Log P: 4.0688725
• 摩尔折射率: 107.5811 cm^3
• 极化性: 40.53723 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.4
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6