4-methoxy-1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(prop-2-en-1-yl)piperidine

• ChemBase编号: 834080
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)N1CCC(CC1)(OC)CC=C
• Canonical SMILES: COC1(CCN(CC1)C(=O)c1noc(c1)COc1ccccc1)CC=C
• InChI: InChI=1S/C20H24N2O4/c1-3-9-20(24-2)10-12-22(13-11-20)19(23)18-14-17(26-21-18)15-25-16-7-5-4-6-8-16/h3-8,14H,1,9-13,15H2,2H3
• InChIKey: UCYGNPDXLLWPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(prop-2-en-1-yl)piperidine
• IUPAC传统名: 4-methoxy-1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(prop-2-en-1-yl)piperidine
• 别名: 4-allyl-4-methoxy-1-{[5-(phenoxymethyl)isoxazol-3-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4133027
• LogD (pH = 7.4): 2.413303
• Log P: 2.413303
• 摩尔折射率: 99.2359 cm^3
• 极化性: 37.57485 Å^3
• 极化表面积: 64.8 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: 1.34
• LOG S: -2.94
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7