6-fluoro-4-[2-(pyrrolidine-1-carbonyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 585166
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: c1(C(=O)N2CC(C(=O)N3CCCC3)OCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCOC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H20FN3O4/c20-12-3-4-15-13(9-12)14(10-17(24)21-15)18(25)23-7-8-27-16(11-23)19(26)22-5-1-2-6-22/h3-4,9-10,16H,1-2,5-8,11H2,(H,21,24)
• InChIKey: XNGZROSWSXYJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[2-(pyrrolidine-1-carbonyl)morpholine-4-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[2-(pyrrolidine-1-carbonyl)morpholine-4-carbonyl]-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[2-(1-pyrrolidinylcarbonyl)-4-morpholinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.561184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3889867
• LogD (pH = 7.4): 0.38898683
• Log P: 0.38898712
• 摩尔折射率: 97.1714 cm^3
• 极化性: 35.99318 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.5
• LOG S: -2.35
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 2