N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 400536
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(Cn1[nH]c2c(c1=O)cccc2)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C21H20N4O3/c1-14-9-10-15-5-4-8-18(20(15)23-14)28-12-11-22-19(26)13-25-21(27)16-6-2-3-7-17(16)24-25/h2-10,24H,11-13H2,1H3,(H,22,26)
• InChIKey: MWRVREQVTZXSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6502743
• LogD (pH = 7.4): 2.6533067
• Log P: 2.6543107
• 摩尔折射率: 105.5242 cm^3
• 极化性: 40.790386 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.49
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 6