N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide

• ChemBase编号: 840344
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C1(=O)Nc2c(C1CC(=O)N(Cc1oncc1)C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)C(CC(=O)N(Cc1ccno1)C)C(=O)N2
• InChI: InChI=1S/C16H17N3O3/c1-10-3-4-14-12(7-10)13(16(21)18-14)8-15(20)19(2)9-11-5-6-17-22-11/h3-7,13H,8-9H2,1-2H3,(H,18,21)
• InChIKey: XTZKNDUUTONFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-(1,2-oxazol-5-ylmethyl)acetamide
• 别名: N-(isoxazol-5-ylmethyl)-N-methyl-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.868141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9022135
• LogD (pH = 7.4): 0.90221244
• Log P: 0.90221393
• 摩尔折射率: 83.0147 cm^3
• 极化性: 30.425228 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.8
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4