2-(5-methyl-1,2-oxazol-3-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperidine-1-carboxamide

• ChemBase编号: 725639
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1cc2c(C(=O)CC2)cc1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C19H21N3O3/c1-12-10-16(21-25-12)17-4-2-3-9-22(17)19(24)20-14-6-7-15-13(11-14)5-8-18(15)23/h6-7,10-11,17H,2-5,8-9H2,1H3,(H,20,24)
• InChIKey: XNIYFCSXGDWHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(1-oxo-2,3-dihydroinden-5-yl)piperidine-1-carboxamide
• 别名: 2-(5-methylisoxazol-3-yl)-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.763939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.620446
• LogD (pH = 7.4): 2.6204453
• Log P: 2.6204472
• 摩尔折射率: 95.6282 cm^3
• 极化性: 35.188362 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.48
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2