2-(benzyloxy)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 554673
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)COCc1ccccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)COCc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-24-17-8-5-9-18(25-10-12-27-13-11-25)20(17)21(23-24)22-19(26)15-28-14-16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,22,23,26)
• InChIKey: QPFITNHSCWNSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(benzyloxy)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]acetamide
• 别名: 2-(benzyloxy)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.999232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6920333
• LogD (pH = 7.4): 2.6919427
• Log P: 2.6920466
• 摩尔折射率: 121.0347 cm^3
• 极化性: 41.870064 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6