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

• ChemBase编号: 842672
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(n(nc1C1CCOCC1)CC)CC1NC(=O)c2c1cccc2
• Canonical SMILES: CCn1nc(nc1CC1NC(=O)c2c1cccc2)C1CCOCC1
• InChI: InChI=1S/C18H22N4O2/c1-2-22-16(20-17(21-22)12-7-9-24-10-8-12)11-15-13-5-3-4-6-14(13)18(23)19-15/h3-6,12,15H,2,7-11H2,1H3,(H,19,23)
• InChIKey: XGKFILLSFKUPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7537045
• LogD (pH = 7.4): 1.7537563
• Log P: 1.753757
• 摩尔折射率: 103.0981 cm^3
• 极化性: 34.339672 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.97
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4