4-(benzyloxy)-1-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine

• ChemBase编号: 326032
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C1(C(=O)N2CCC(CC2)OCc2ccccc2)ON=C(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-28-21-9-7-18(8-10-21)15-20-16-23(30-25-20)24(27)26-13-11-22(12-14-26)29-17-19-5-3-2-4-6-19/h2-10,22-23H,11-17H2,1H3
• InChIKey: OISPWIZNHSTVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine
• 别名: 4-(benzyloxy)-1-{[3-(4-methoxybenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.37941
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1196406
• LogD (pH = 7.4): 3.1246743
• Log P: 3.124739
• 摩尔折射率: 114.3578 cm^3
• 极化性: 44.554485 Å^3
• 极化表面积: 60.36 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: 3.93
• LOG S: -3.59
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 6