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

• ChemBase编号: 686823
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)c1noc(c1)COc1ccccc1OC
• InChI: InChI=1S/C18H22N2O5/c1-22-13-7-9-20(10-8-13)18(21)15-11-14(25-19-15)12-24-17-6-4-3-5-16(17)23-2/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: AYONYDYPHHDHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 4-methoxy-1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• 别名: 4-methoxy-1-({5-[(2-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): 1.3119518
• LogD (pH = 7.4): 1.3119518
• Log P: 1.3119518
• 摩尔折射率: 91.8918 cm^3
• 极化性: 34.860313 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: 0.21
• LOG S: -3.79
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4