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

• ChemBase编号: 483575
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1nn(c2c1c(ccc2)N1CCOC1=O)C
• InChI: InChI=1S/C16H18N4O3/c1-19-11-6-3-7-12(20-8-9-23-16(20)22)13(11)14(18-19)17-15(21)10-4-2-5-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,17,18,21)
• InChIKey: CDJSWRFIWDIIBX-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]cyclobutanecarboxamide
• IUPAC传统名: N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]cyclobutanecarboxamide
• 别名: N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.295824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0260572
• LogD (pH = 7.4): 2.0260067
• Log P: 2.0260592
• 摩尔折射率: 96.0993 cm^3
• 极化性: 32.780617 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.24
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3