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

• ChemBase编号: 861288
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)Cc1c(onc1C)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)Cc1c(C)noc1C)nn2C)C
• InChI: InChI=1S/C18H22N4O3/c1-10(2)24-15-8-6-7-14-17(15)18(20-22(14)5)19-16(23)9-13-11(3)21-25-12(13)4/h6-8,10H,9H2,1-5H3,(H,19,20,23)
• InChIKey: ZSTCWVTXWCBPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.242675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.397629
• LogD (pH = 7.4): 2.3976202
• Log P: 2.39768
• 摩尔折射率: 108.0013 cm^3
• 极化性: 36.590744 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.89
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5