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

• ChemBase编号: 558618
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)CN1CCOC1=O
• InChI: InChI=1S/C16H20N4O4/c1-10(2)24-12-6-4-5-11-14(12)15(18-19(11)3)17-13(21)9-20-7-8-23-16(20)22/h4-6,10H,7-9H2,1-3H3,(H,17,18,21)
• InChIKey: ANRZPAAZYOECPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.09602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4340185
• LogD (pH = 7.4): 1.4339392
• Log P: 1.4340224
• 摩尔折射率: 99.451 cm^3
• 极化性: 34.214382 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.31
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5