N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1-benzofuran-5-carboxamide

• ChemBase编号: 556856
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1cc2c(occ2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C21H20N4O3/c1-24-16-3-2-4-17(25-8-11-27-12-9-25)19(16)20(23-24)22-21(26)15-5-6-18-14(13-15)7-10-28-18/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,23,26)
• InChIKey: FSKWLBJVGXFMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-1-benzofuran-5-carboxamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.383567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.154981
• LogD (pH = 7.4): 3.1549885
• Log P: 3.1549928
• 摩尔折射率: 119.4803 cm^3
• 极化性: 41.856934 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.28
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 3