3-(2-oxo-2-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 598956
• 分子式: C23H20F3N3O3
• 平均质量: 443.4184096
• 单一同位素质量: 443.14567618
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H20F3N3O3/c24-23(25,26)15-5-3-4-14(12-15)21-20-17(16-6-1-2-7-18(16)27-20)8-9-29(21)19(30)13-28-10-11-32-22(28)31/h1-7,12,21,27H,8-11,13H2
• InChIKey: ZWERJIQDAMVBJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4284363
• LogD (pH = 7.4): 3.4284363
• Log P: 3.4284363
• 摩尔折射率: 110.7568 cm^3
• 极化性: 42.51777 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.86
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3