3-methyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 406787
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1cc2n(c(=O)oc2cc1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1ccc3c(c1)n(C)c(=O)o3)nn2C)C
• InChI: InChI=1S/C20H20N4O4/c1-11(2)27-16-7-5-6-13-17(16)18(22-24(13)4)21-19(25)12-8-9-15-14(10-12)23(3)20(26)28-15/h5-11H,1-4H3,(H,21,22,25)
• InChIKey: VDFFJKXDSQBNJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.584082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9444816
• LogD (pH = 7.4): 2.9444575
• Log P: 2.9444847
• 摩尔折射率: 116.0888 cm^3
• 极化性: 40.040657 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.42
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 4