N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-5-propyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 836058
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)c1c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)C
• InChI: InChI=1S/C18H19N5O4/c1-3-5-14-11(10-19-27-14)17(24)20-16-15-12(22(2)21-16)6-4-7-13(15)23-8-9-26-18(23)25/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,20,21,24)
• InChIKey: WYVYLCVEKWANEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-5-propylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.076609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.187054
• LogD (pH = 7.4): 2.1861985
• Log P: 2.1870666
• 摩尔折射率: 110.4863 cm^3
• 极化性: 37.187836 Å^3
• 极化表面积: 102.49 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.63
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5