7-fluoro-1-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 500088
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: N1(C(=O)Nc2c(N3C(=O)OCC3)cccc2)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C20H20FN3O3/c1-13-16-12-15(21)7-6-14(16)8-9-23(13)19(25)22-17-4-2-3-5-18(17)24-10-11-27-20(24)26/h2-7,12-13H,8-11H2,1H3,(H,22,25)
• InChIKey: QNJCWEPGNMODGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-fluoro-1-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-fluoro-1-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.111526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.197944
• LogD (pH = 7.4): 3.197936
• Log P: 3.197944
• 摩尔折射率: 99.582 cm^3
• 极化性: 37.114784 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2