ethyl 2-[1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 329996
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(N1C(CC(=O)OCC)CCCC1)C1ON=C(C1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O4/c1-2-25-19(23)14-17-10-6-7-11-22(17)20(24)18-13-16(21-26-18)12-15-8-4-3-5-9-15/h3-5,8-9,17-18H,2,6-7,10-14H2,1H3
• InChIKey: RTSICOKOQFFNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 15.348584
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7184093
• LogD (pH = 7.4): 2.724504
• Log P: 2.7245822
• 摩尔折射率: 96.9204 cm^3
• 极化性: 38.060013 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.77
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5