N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 741681
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCC1(c2c(F)cccc2)CCCC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C22H22FN3O2/c23-19-10-4-3-9-18(19)22(11-5-6-12-22)15-24-20(27)14-26-21(28)17-8-2-1-7-16(17)13-25-26/h1-4,7-10,13H,5-6,11-12,14-15H2,(H,24,27)
• InChIKey: LJAOPIOTPRQJFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.51031
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.432503
• LogD (pH = 7.4): 3.432503
• Log P: 3.4325032
• 摩尔折射率: 105.7312 cm^3
• 极化性: 39.46154 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.62
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5