2-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 568994
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(C=CC1)CCC
• Canonical SMILES: CCCC1C=CCN1C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N3O2/c1-2-6-14-8-5-10-19(14)16(21)12-20-17(22)15-9-4-3-7-13(15)11-18-20/h3-5,7-9,11,14H,2,6,10,12H2,1H3
• InChIKey: PCULMOPEFBBOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-oxo-2-(2-propyl-2,5-dihydropyrrol-1-yl)ethyl]phthalazin-1-one
• 别名: 2-[2-oxo-2-(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)ethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.502982
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0713146
• LogD (pH = 7.4): 2.0713146
• Log P: 2.0713146
• 摩尔折射率: 86.6678 cm^3
• 极化性: 31.803324 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.21
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4