3,5,7-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 484839
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C17H21N3O3/c1-10-8-11(2)14-13(9-10)12(3)15(19-14)16(21)18-4-5-20-6-7-23-17(20)22/h8-9,19H,4-7H2,1-3H3,(H,18,21)
• InChIKey: SEAWGVYIEIGYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.094086
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2998943
• LogD (pH = 7.4): 2.2998943
• Log P: 2.2998946
• 摩尔折射率: 88.0656 cm^3
• 极化性: 34.042137 Å^3
• 极化表面积: 74.43 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: 2
• Log P: 2.89
• LOG S: -3.97
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4