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

• ChemBase编号: 375854
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)C
• InChI: InChI=1S/C20H25FN2O3/c1-13(2)4-3-5-15-12-23(8-9-26-15)20(25)17-11-19(24)22-18-7-6-14(21)10-16(17)18/h6-7,10-11,13,15H,3-5,8-9,12H2,1-2H3,(H,22,24)
• InChIKey: BZVNINWUFHZRIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2126625
• LogD (pH = 7.4): 3.2126627
• Log P: 3.2126632
• 摩尔折射率: 99.4793 cm^3
• 极化性: 37.25929 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.66
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 5