2-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 499720
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H18FN3O2/c1-13-16-4-2-3-5-17(16)20(26)24(22-13)12-19(25)23-11-10-18(23)14-6-8-15(21)9-7-14/h2-9,18H,10-12H2,1H3
• InChIKey: DESMOASJQJOARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[2-(4-fluorophenyl)-1-azetidinyl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.535502
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9924799
• LogD (pH = 7.4): 1.9924799
• Log P: 1.9924799
• 摩尔折射率: 95.9888 cm^3
• 极化性: 35.788166 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.27
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3