2,4-dimethyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 329744
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C)C
• InChI: InChI=1S/C18H21N5O3/c1-11-16(26-12(2)19-11)18(24)20-17-15-13(22(3)21-17)5-4-6-14(15)23-7-9-25-10-8-23/h4-6H,7-10H2,1-3H3,(H,20,21,24)
• InChIKey: NXGODRBMLOAPKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-1,3-oxazole-5-carboxamide
• 别名: 2,4-dimethyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-1,3-oxazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.26
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.19

JChem

• 摩尔折射率: 110.2583 cm^3
• 极化性: 37.01543 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.627582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1121823
• LogD (pH = 7.4): 1.1119524
• Log P: 1.1121969