4-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 661484
• 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)N1C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H18FN3O3/c1-12-15-9-14(20)5-4-13(15)6-8-22(12)17(24)10-23-18(25)11-26-16-3-2-7-21-19(16)23/h2-5,7,9,12H,6,8,10-11H2,1H3
• InChIKey: CYKWLBMHITWEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[2-(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.143408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4372355
• LogD (pH = 7.4): 1.4374932
• Log P: 1.4374965
• 摩尔折射率: 92.3552 cm^3
• 极化性: 35.102283 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: 1.87
• LOG S: -3.39
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2