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

• ChemBase编号: 447106
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N3O2/c1-2-13-7-5-9-18(13)15(20)11-19-16(21)14-8-4-3-6-12(14)10-17-19/h3-8,10,13H,2,9,11H2,1H3
• InChIKey: MJIWQTIJDQOHDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.503079
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6267459
• LogD (pH = 7.4): 1.6267459
• Log P: 1.6267459
• 摩尔折射率: 82.0668 cm^3
• 极化性: 29.96483 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: 1.62
• LOG S: -2.65
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3