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

• ChemBase编号: 857690
• 分子式: C19H16FN3O2
• 平均质量: 337.3476432
• 单一同位素质量: 337.12265499
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H16FN3O2/c20-15-7-5-13(6-8-15)17-9-10-22(17)18(24)12-23-19(25)16-4-2-1-3-14(16)11-21-23/h1-8,11,17H,9-10,12H2
• InChIKey: DTFCDOGVGHHROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.9
• LOG S: -3.28
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.1473348
• LogD (pH = 7.4): 2.1473348
• Log P: 2.1473348
• 摩尔折射率: 92.17 cm^3
• 极化性: 33.954945 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
• Acid pKa: 15.535908
• 质子受体: 3
• 质子供体: 0