N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 455366
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCC(c1cc(F)ccc1)O
• Canonical SMILES: Fc1cccc(c1)C(CNC(=O)Cn1nc(C)c2c(c1=O)cccc2)O
• InChI: InChI=1S/C19H18FN3O3/c1-12-15-7-2-3-8-16(15)19(26)23(22-12)11-18(25)21-10-17(24)13-5-4-6-14(20)9-13/h2-9,17,24H,10-11H2,1H3,(H,21,25)
• InChIKey: KPOOPLKHTVLUQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.78825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1902671
• LogD (pH = 7.4): 1.1902668
• Log P: 1.1902671
• 摩尔折射率: 94.488 cm^3
• 极化性: 35.32482 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.35
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5