N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 693064
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C1(=O)N(CC(=O)N(CCn2ccc3c2cccc3)C)CCO1
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)CN1CCOC1=O
• InChI: InChI=1S/C16H19N3O3/c1-17(15(20)12-19-10-11-22-16(19)21)8-9-18-7-6-13-4-2-3-5-14(13)18/h2-7H,8-12H2,1H3
• InChIKey: FIMOCXKPIIGSHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.406588
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1073817
• LogD (pH = 7.4): 1.1073817
• Log P: 1.1073817
• 摩尔折射率: 81.6863 cm^3
• 极化性: 32.640255 Å^3
• 极化表面积: 54.78 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: 0
• Log P: 1.44
• LOG S: -2.63
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5