2-(5-fluoro-2-methylphenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]acetamide

• ChemBase编号: 595737
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)Cc1c(ccc(c1)F)C
• Canonical SMILES: O=C(Cc1cc(F)ccc1C)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18FN3O2/c1-13-6-7-16(20)10-15(13)11-18(24)21-8-9-23-19(25)17-5-3-2-4-14(17)12-22-23/h2-7,10,12H,8-9,11H2,1H3,(H,21,24)
• InChIKey: MLAPKWYVMRJHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-[2-(1-oxophthalazin-2-yl)ethyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.637345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7258909
• LogD (pH = 7.4): 2.7258909
• Log P: 2.7258909
• 摩尔折射率: 94.4473 cm^3
• 极化性: 34.599747 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5