4-(2-ethyl-4-methyl-1,3-oxazole-5-amido)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 849601
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(nc(o1)CC)C)C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-3-16-20-13(2)17(26-16)18(24)21-15-9-11-23(12-10-15)19(25)22-14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: OWKQUBAESAAMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-amido)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-amido)-N-phenylpiperidine-1-carboxamide
• 别名: 4-{[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]amino}-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.333683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0258242
• LogD (pH = 7.4): 1.0258244
• Log P: 1.0258249
• 摩尔折射率: 99.1332 cm^3
• 极化性: 36.80531 Å^3
• 极化表面积: 87.47 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: 2
• Log P: 0.62
• LOG S: -2.33
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 4