4-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 750402
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C19H18FN3O2/c1-2-16-17-4-3-7-22(17)8-9-23(16)19(25)14-11-18(24)21-15-10-12(20)5-6-13(14)15/h3-7,10-11,16H,2,8-9H2,1H3,(H,21,24)
• InChIKey: YSSXBUDNMSNUTE-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}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-fluoro-1H-quinolin-2-one
• 别名: 4-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-7-fluoro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.988557
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5869472
• LogD (pH = 7.4): 2.5869467
• Log P: 2.586948
• 摩尔折射率: 94.2298 cm^3
• 极化性: 34.650238 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: 3.42
• LOG S: -4.59
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 2