5-methyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1H-indole-2-carboxamide

• ChemBase编号: 587046
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)c2[nH]c3c(c2)cc(cc3)C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C19H17N3O3/c1-12-6-7-14-13(10-12)11-16(20-14)18(23)21-15-4-2-3-5-17(15)22-8-9-25-19(22)24/h2-7,10-11,20H,8-9H2,1H3,(H,21,23)
• InChIKey: FYCJMPJMOPXJBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.151629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1468577
• LogD (pH = 7.4): 3.146851
• Log P: 3.1468577
• 摩尔折射率: 95.2302 cm^3
• 极化性: 36.590714 Å^3
• 极化表面积: 74.43 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: 2
• Log P: 3.04
• LOG S: -4.24
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3