N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 757736
• 分子式: C21H18FN5O3
• 平均质量: 407.3977232
• 单一同位素质量: 407.13936768
• SMILES: c1(nn(c2c1c(N1CCOCC1)ccc2)c1ccc(cc1)F)NC(=O)c1ncoc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1cccc2N1CCOCC1)NC(=O)c1cocn1
• InChI: InChI=1S/C21H18FN5O3/c22-14-4-6-15(7-5-14)27-18-3-1-2-17(26-8-10-29-11-9-26)19(18)20(25-27)24-21(28)16-12-30-13-23-16/h1-7,12-13H,8-11H2,(H,24,25,28)
• InChIKey: LYKINMHATVTUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)indazol-3-yl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(4-fluorophenyl)-4-morpholin-4-yl-1H-indazol-3-yl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.847076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1242485
• LogD (pH = 7.4): 3.1228
• Log P: 3.1242716
• 摩尔折射率: 110.6513 cm^3
• 极化性: 41.647987 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.45
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4