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

• ChemBase编号: 424773
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOC1=O)C
• InChI: InChI=1S/C18H17N5O4/c1-22-12-4-3-5-13(23-8-9-27-18(23)25)15(12)16(21-22)20-17(24)11-6-7-19-14(10-11)26-2/h3-7,10H,8-9H2,1-2H3,(H,20,21,24)
• InChIKey: HVYHGQMPWXQVFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.414899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8749789
• LogD (pH = 7.4): 1.8749427
• Log P: 1.8749826
• 摩尔折射率: 109.3894 cm^3
• 极化性: 37.356483 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.74
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4