3-{2-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 363749
• 分子式: C22H19F2N3O3
• 平均质量: 411.4013664
• 单一同位素质量: 411.13944792
• SMILES: c12C(N(C(=O)CN3C(=O)OCC3)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CN1CCOC1=O)F
• InChI: InChI=1S/C22H19F2N3O3/c23-13-5-6-17(24)16(11-13)21-20-15(14-3-1-2-4-18(14)25-20)7-8-27(21)19(28)12-26-9-10-30-22(26)29/h1-6,11,21,25H,7-10,12H2
• InChIKey: VGRBNAAKWIRXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[1-(2,5-difluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.177526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8359916
• LogD (pH = 7.4): 2.8359916
• Log P: 2.8359916
• 摩尔折射率: 105.2159 cm^3
• 极化性: 40.86091 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.09
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3