N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 865171
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: n1c(c2c(n1c1ccc(cc1)OC)cccc2OC(C)C)NC(=O)c1ncoc1C
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)c1ncoc1C
• InChI: InChI=1S/C22H22N4O4/c1-13(2)30-18-7-5-6-17-19(18)21(24-22(27)20-14(3)29-12-23-20)25-26(17)15-8-10-16(28-4)11-9-15/h5-13H,1-4H3,(H,24,25,27)
• InChIKey: GIPUMVJTQOFLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[4-isopropoxy-1-(4-methoxyphenyl)indazol-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[4-isopropoxy-1-(4-methoxyphenyl)-1H-indazol-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.859448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.749609
• LogD (pH = 7.4): 3.748198
• Log P: 3.749628
• 摩尔折射率: 114.1753 cm^3
• 极化性: 43.99176 Å^3
• 极化表面积: 91.41 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: 6
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.13
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6