3-(3-hydroxy-1,2-oxazol-5-yl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]propanamide

• ChemBase编号: 765408
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)CCc1onc(c1)O
• InChI: InChI=1S/C17H20N4O4/c1-10(2)24-13-6-4-5-12-16(13)17(19-21(12)3)18-14(22)8-7-11-9-15(23)20-25-11/h4-6,9-10H,7-8H2,1-3H3,(H,20,23)(H,18,19,22)
• InChIKey: RXNRZKHOOJPVMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.9695067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4410255
• LogD (pH = 7.4): 1.230456
• Log P: 2.566303
• 摩尔折射率: 105.187 cm^3
• 极化性: 35.534782 Å^3
• 极化表面积: 102.41 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: 2
• Log P: 2.44
• LOG S: -3.79
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 6