4-[2-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 407065
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1c2c(cc(cc2)F)CCC1C
• Canonical SMILES: Fc1ccc2c(c1)CCC(N2C(=O)CN1C(=O)COc2c1nccc2)C
• InChI: InChI=1S/C19H18FN3O3/c1-12-4-5-13-9-14(20)6-7-15(13)23(12)17(24)10-22-18(25)11-26-16-3-2-8-21-19(16)22/h2-3,6-9,12H,4-5,10-11H2,1H3
• InChIKey: YWIUMMLADOPIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[2-(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 12.067715
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8152894
• LogD (pH = 7.4): 1.8155379
• Log P: 1.8155506
• 摩尔折射率: 92.1212 cm^3
• 极化性: 35.09342 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.71
• LOG S: -4.11
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2