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

• ChemBase编号: 643979
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H18FN3O3/c1-13-15-6-2-3-7-16(15)20(26)24(22-13)12-19(25)23-10-14(11-23)27-18-9-5-4-8-17(18)21/h2-9,14H,10-12H2,1H3
• InChIKey: GFCLTLBMIFBFKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.563362
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8520967
• LogD (pH = 7.4): 1.8520967
• Log P: 1.8520967
• 摩尔折射率: 97.063 cm^3
• 极化性: 36.501472 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4