3-({3-[(2-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}methyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 455288
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(nc(nn1C)Cc1c(OC)cccc1)CC1NC(=O)c2c1cccc2
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H20N4O2/c1-24-19(12-16-14-8-4-5-9-15(14)20(25)21-16)22-18(23-24)11-13-7-3-6-10-17(13)26-2/h3-10,16H,11-12H2,1-2H3,(H,21,25)
• InChIKey: FLNNTKKGPPQCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(2-methoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}methyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-({5-[(2-methoxyphenyl)methyl]-2-methyl-1,2,4-triazol-3-yl}methyl)-2,3-dihydroisoindol-1-one
• 别名: 3-{[3-(2-methoxybenzyl)-1-methyl-1H-1,2,4-triazol-5-yl]methyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.351565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7097034
• LogD (pH = 7.4): 2.7097535
• Log P: 2.7097542
• 摩尔折射率: 110.7839 cm^3
• 极化性: 37.263878 Å^3
• 极化表面积: 69.04 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: 1.46
• LOG S: -2.99
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5