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

• ChemBase编号: 387059
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)c1c(nc(o1)C)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1oc(nc1C)C)nn2Cc1ccccc1)C
• InChI: InChI=1S/C23H24N4O3/c1-14(2)29-19-12-8-11-18-20(19)22(25-23(28)21-15(3)24-16(4)30-21)26-27(18)13-17-9-6-5-7-10-17/h5-12,14H,13H2,1-4H3,(H,25,26,28)
• InChIKey: CDWKHTLTNMAQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-benzyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(1-benzyl-4-isopropoxyindazol-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-(1-benzyl-4-isopropoxy-1H-indazol-3-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5628273
• LogD (pH = 7.4): 3.5621765
• Log P: 3.5628383
• 摩尔折射率: 126.9984 cm^3
• 极化性: 44.3254 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.19441

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.18
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6