ethyl 4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-amido)piperidine-1-carboxylate

• ChemBase编号: 496043
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(C(=O)NC2CCN(C(=O)OCC)CC2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-2-25-19(24)22-10-8-15(9-11-22)20-18(23)17-13-16(21-26-17)12-14-6-4-3-5-7-14/h3-7,15,17H,2,8-13H2,1H3,(H,20,23)
• InChIKey: CWXCRZQYDVJPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-benzyl-4,5-dihydro-1,2-oxazole-5-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.86184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5973213
• LogD (pH = 7.4): 1.6028042
• Log P: 1.6028745
• 摩尔折射率: 96.0043 cm^3
• 极化性: 37.372154 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.45
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 4