4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 715784
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N3O2/c1-2-16-17-8-5-9-21(17)10-11-22(16)19(24)14-12-18(23)20-15-7-4-3-6-13(14)15/h3-9,12,16H,2,10-11H2,1H3,(H,20,23)
• InChIKey: DLAGACQGZDDITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-quinolin-2-one
• 别名: 4-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4442453
• LogD (pH = 7.4): 2.4442456
• Log P: 2.444246
• 摩尔折射率: 94.0134 cm^3
• 极化性: 34.969524 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.09
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 2