2-(dimethyl-1,2-oxazol-4-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 823591
• 分子式: C19H21F3N4O3
• 平均质量: 410.3902496
• 单一同位素质量: 410.15657521
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)Cc1c(onc1C)C)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)Cc1c(C)noc1C)CC(F)(F)F)C
• InChI: InChI=1S/C19H21F3N4O3/c1-10(2)28-13-5-6-14-16(7-13)26(9-19(20,21)22)24-18(14)23-17(27)8-15-11(3)25-29-12(15)4/h5-7,10H,8-9H2,1-4H3,(H,23,24,27)
• InChIKey: BUSCFMFGJMCDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]acetamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.352095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3527267
• LogD (pH = 7.4): 3.3527296
• Log P: 3.3527763
• 摩尔折射率: 113.4514 cm^3
• 极化性: 37.73697 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.23
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7