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

• ChemBase编号: 316995
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c1(C(=O)N2CC(OCc3ccccc3)CCC2)cc(no1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cc1noc(c1)C(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C24H26N2O4/c1-28-21-10-5-9-19(14-21)13-20-15-23(30-25-20)24(27)26-12-6-11-22(16-26)29-17-18-7-3-2-4-8-18/h2-5,7-10,14-15,22H,6,11-13,16-17H2,1H3
• InChIKey: CIBSALXJMDEBNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5068853
• LogD (pH = 7.4): 3.5068855
• Log P: 3.5068855
• 摩尔折射率: 114.8932 cm^3
• 极化性: 43.63179 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: 3.82
• LOG S: -5.15
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6