8-fluoro-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 326389
• 分子式: C20H15FN4O2
• 平均质量: 362.3571032
• 单一同位素质量: 362.11790396
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)c1nc2c(F)cccc2cc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H15FN4O2/c21-16-7-3-5-13-8-9-17(24-18(13)16)19(26)22-10-11-25-20(27)15-6-2-1-4-14(15)12-23-25/h1-9,12H,10-11H2,(H,22,26)
• InChIKey: HGOARQICUQDGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[2-(1-oxophthalazin-2-yl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.008148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.775809
• LogD (pH = 7.4): 2.775809
• Log P: 2.775809
• 摩尔折射率: 98.904 cm^3
• 极化性: 37.3853 Å^3
• 极化表面积: 74.66 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: 1.95
• LOG S: -3.51
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4