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

• ChemBase编号: 840588
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C23H24FN3O2/c1-16-19-10-4-5-11-20(19)23(29)27(25-16)15-22(28)26-13-6-2-3-12-21(26)17-8-7-9-18(24)14-17/h4-5,7-11,14,21H,2-3,6,12-13,15H2,1H3
• InChIKey: GBZZWCUTWMCUOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.53662
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.39898
• LogD (pH = 7.4): 3.39898
• Log P: 3.39898
• 摩尔折射率: 109.8354 cm^3
• 极化性: 41.296192 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.95
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3