3-methoxy-1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 499632
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(C(=O)N2CC(OC)CCC2)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H22N2O5/c1-22-13-5-3-6-14(9-13)24-12-16-10-17(19-25-16)18(21)20-8-4-7-15(11-20)23-2/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3
• InChIKey: QJHJIQAFDKYNDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7693547
• LogD (pH = 7.4): 1.7693547
• Log P: 1.7693547
• 摩尔折射率: 91.671 cm^3
• 极化性: 34.858852 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.94
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4