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

• ChemBase编号: 383815
• 分子式: C14H14N8O3
• 平均质量: 342.31276
• 单一同位素质量: 342.11888635
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)Cn1nnnc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOC1=O)C)Cn1cnnn1
• InChI: InChI=1S/C14H14N8O3/c1-20-9-3-2-4-10(22-5-6-25-14(22)24)12(9)13(17-20)16-11(23)7-21-8-15-18-19-21/h2-4,8H,5-7H2,1H3,(H,16,17,23)
• InChIKey: PWACNJQXBHXJNY-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]-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.062586
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.14426747
• LogD (pH = 7.4): -0.14435475
• Log P: -0.144265
• 摩尔折射率: 111.0746 cm^3
• 极化性: 32.743526 Å^3
• 极化表面积: 120.06 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: 7
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.08
• 极化表面积: 120.06 Å^2
• 可自由旋转的化学键: 4