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

• ChemBase编号: 476181
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N2CC(COC)CCC2)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C20H26N2O4/c1-14-6-7-15(2)19(9-14)25-13-17-10-18(21-26-17)20(23)22-8-4-5-16(11-22)12-24-3/h6-7,9-10,16H,4-5,8,11-13H2,1-3H3
• InChIKey: XTBJKLLCNBPNMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9986234
• LogD (pH = 7.4): 2.9986234
• Log P: 2.9986234
• 摩尔折射率: 100.2302 cm^3
• 极化性: 37.669735 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -4.93
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5