N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 567909
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CN1C(=O)OCC1)C)c1ccccc1
• Canonical SMILES: O=C(CN1CCOC1=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-14-10-17(12-23-19(26)13-25-8-9-28-22(25)27)21-18(11-14)15(2)20(24-21)16-6-4-3-5-7-16/h3-7,10-11,24H,8-9,12-13H2,1-2H3,(H,23,26)
• InChIKey: FOQDCSRMHNDAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.386441
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.176851
• LogD (pH = 7.4): 3.176851
• Log P: 3.176851
• 摩尔折射率: 107.5126 cm^3
• 极化性: 43.439735 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.76
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5