3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 499833
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(noc(c1)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-4-3-5-17(12-14)21-19(24)7-6-16-8-10-23(11-9-16)20(25)18-13-15(2)26-22-18/h3-5,12-13,16H,6-11H2,1-2H3,(H,21,24)
• InChIKey: DLARMUIJNXNXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8751993
• LogD (pH = 7.4): 2.8751993
• Log P: 2.8751993
• 摩尔折射率: 102.026 cm^3
• 极化性: 37.495636 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.4
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5