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

• ChemBase编号: 746245
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)CN1C(=O)OCC1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)CN1CCOC1=O
• InChI: InChI=1S/C18H17N5O4/c1-22-13-5-2-6-14(27-12-4-3-7-19-10-12)16(13)17(21-22)20-15(24)11-23-8-9-26-18(23)25/h2-7,10H,8-9,11H2,1H3,(H,20,21,24)
• InChIKey: XMIZRQLPXUEPFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.09164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.054111
• LogD (pH = 7.4): 1.1002115
• Log P: 1.1009254
• 摩尔折射率: 107.9043 cm^3
• 极化性: 37.44423 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.67
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5