3-(dimethyl-1,2-oxazol-4-yl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]propanamide

• ChemBase编号: 445109
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(c2c(N3C(=O)OCC3)cccc2n(n1)C)NC(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOC1=O)C)CCc1c(C)noc1C
• InChI: InChI=1S/C19H21N5O4/c1-11-13(12(2)28-22-11)7-8-16(25)20-18-17-14(23(3)21-18)5-4-6-15(17)24-9-10-27-19(24)26/h4-6H,7-10H2,1-3H3,(H,20,21,25)
• InChIKey: CNQHIHWUUXJYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)indazol-3-yl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[1-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)-1H-indazol-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 11.337999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7760239
• LogD (pH = 7.4): 1.7760314
• Log P: 1.7760797
• 摩尔折射率: 114.6052 cm^3
• 极化性: 38.95792 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.79
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5