6-fluoro-4-[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 408434
• 分子式: C18H16FN5O3
• 平均质量: 369.3497432
• 单一同位素质量: 369.12371762
• SMILES: c1(C(=O)N2CCN(c3c(=O)[nH]ccn3)CC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C18H16FN5O3/c19-11-1-2-14-12(9-11)13(10-15(25)22-14)18(27)24-7-5-23(6-8-24)16-17(26)21-4-3-20-16/h1-4,9-10H,5-8H2,(H,21,26)(H,22,25)
• InChIKey: LXHWNFIAGWZBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(3-oxo-4H-pyrazin-2-yl)piperazine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10608241
• LogD (pH = 7.4): -0.1061764
• Log P: -0.10584003
• 摩尔折射率: 96.7059 cm^3
• 极化性: 35.089237 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.54
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 2