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

• ChemBase编号: 477014
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CN1CCOC1=O
• InChI: InChI=1S/C17H21N5O4/c1-20-12-3-2-4-13(21-5-8-25-9-6-21)15(12)16(19-20)18-14(23)11-22-7-10-26-17(22)24/h2-4H,5-11H2,1H3,(H,18,19,23)
• InChIKey: HIEOHWOHCCQSHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.153372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7078408
• LogD (pH = 7.4): 0.70778114
• Log P: 0.7078541
• 摩尔折射率: 107.3235 cm^3
• 极化性: 36.493664 Å^3
• 极化表面积: 88.93 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: 0.31
• LOG S: -3.4
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4