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

• ChemBase编号: 617322
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)Cc1c(onc1C)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N5O3/c1-12-14(13(2)27-22-12)11-17(25)20-19-18-15(23(3)21-19)5-4-6-16(18)24-7-9-26-10-8-24/h4-6H,7-11H2,1-3H3,(H,20,21,25)
• InChIKey: MGUUNOXJKWWKCE-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-(morpholin-4-yl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]acetamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.3033495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6714511
• LogD (pH = 7.4): 1.6714594
• Log P: 1.6715118
• 摩尔折射率: 115.8738 cm^3
• 极化性: 38.862274 Å^3
• 极化表面积: 85.42 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: 0.92
• LOG S: -2.68
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4