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

• ChemBase编号: 325553
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(C(=O)N2CC(COC)CCC2)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C19H24N2O5/c1-23-12-14-5-4-8-21(11-14)19(22)18-10-17(26-20-18)13-25-16-7-3-6-15(9-16)24-2/h3,6-7,9-10,14H,4-5,8,11-13H2,1-2H3
• InChIKey: MBDBVXJUDYQXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 3-(methoxymethyl)-1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• 别名: 3-(methoxymethyl)-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): 1.8141092
• LogD (pH = 7.4): 1.8141092
• Log P: 1.8141092
• 摩尔折射率: 96.611 cm^3
• 极化性: 36.690205 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.31
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5