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

• ChemBase编号: 488620
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)COc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)COc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O3/c1-24-16-3-2-4-17(25-9-11-27-12-10-25)19(16)20(23-24)22-18(26)13-28-15-7-5-14(21)6-8-15/h2-8H,9-13H2,1H3,(H,22,23,26)
• InChIKey: KFKYKKZGLVJIAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8012872
• LogD (pH = 7.4): 2.801192
• Log P: 2.8013005
• 摩尔折射率: 116.1472 cm^3
• 极化性: 39.692238 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.04
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5