4-{1-[3-(2-fluorophenoxy)azetidin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 774384
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1CC(C1)Oc1c(F)cccc1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C20H18FN3O3/c1-12(18-14-6-2-3-7-15(14)19(25)23-22-18)20(26)24-10-13(11-24)27-17-9-5-4-8-16(17)21/h2-9,12-13H,10-11H2,1H3,(H,23,25)
• InChIKey: AQKVLHVZJUDGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(2-fluorophenoxy)azetidin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[3-(2-fluorophenoxy)azetidin-1-yl]-1-oxopropan-2-yl}-2H-phthalazin-1-one
• 别名: 4-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-1-methyl-2-oxoethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.043306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.585651
• LogD (pH = 7.4): 2.5855646
• Log P: 2.585652
• 摩尔折射率: 97.0003 cm^3
• 极化性: 36.501064 Å^3
• 极化表面积: 71.0 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: 2.0
• LOG S: -3.59
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4