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

• ChemBase编号: 522603
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18FN3O3/c21-16-7-5-14(6-8-16)18-12-23(9-10-27-18)19(25)13-24-20(26)17-4-2-1-3-15(17)11-22-24/h1-8,11,18H,9-10,12-13H2
• InChIKey: PWDHAGXTFLIBGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.564486
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0403996
• LogD (pH = 7.4): 2.0403996
• Log P: 2.0403996
• 摩尔折射率: 98.3481 cm^3
• 极化性: 36.5115 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3