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

• ChemBase编号: 487054
• 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)c1noc(c1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C22H22N4O4/c1-13(2)29-19-7-5-6-18-20(19)21(23-22(27)17-12-14(3)30-25-17)24-26(18)15-8-10-16(28-4)11-9-15/h5-13H,1-4H3,(H,23,24,27)
• InChIKey: WKVIHJLVAJIONB-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-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[4-isopropoxy-1-(4-methoxyphenyl)indazol-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[4-isopropoxy-1-(4-methoxyphenyl)-1H-indazol-3-yl]-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.648251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1722517
• LogD (pH = 7.4): 4.169959
• Log P: 4.172282
• 摩尔折射率: 114.9079 cm^3
• 极化性: 43.995975 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: 3.43
• LOG S: -5.09
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6