2-(1-methyl-1H-pyrrol-2-yl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-2-oxoacetamide

• ChemBase编号: 832711
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)C(=O)c1n(ccc1)C
• Canonical SMILES: O=C1OCCN1c1cccc2c1c(NC(=O)C(=O)c1cccn1C)nn2C
• InChI: InChI=1S/C18H17N5O4/c1-21-8-4-7-13(21)15(24)17(25)19-16-14-11(22(2)20-16)5-3-6-12(14)23-9-10-27-18(23)26/h3-8H,9-10H2,1-2H3,(H,19,20,25)
• InChIKey: FVMPAISVADOINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-2-oxoacetamide
• IUPAC传统名: N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.412407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7390827
• LogD (pH = 7.4): 1.738688
• Log P: 1.7390888
• 摩尔折射率: 109.2441 cm^3
• 极化性: 37.12654 Å^3
• 极化表面积: 98.46 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.77
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4