2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide

• ChemBase编号: 462145
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C21H18N4O3/c26-19(14-25-21(27)17-8-2-1-5-16(17)13-24-25)22-11-12-28-18-9-3-6-15-7-4-10-23-20(15)18/h1-10,13H,11-12,14H2,(H,22,26)
• InChIKey: QSOHKFMLMUUWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-[2-(8-quinolinyloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.813076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.909025
• LogD (pH = 7.4): 1.9099739
• Log P: 1.909986
• 摩尔折射率: 104.3512 cm^3
• 极化性: 40.448517 Å^3
• 极化表面积: 83.89 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: 1.11
• LOG S: -2.88
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6