1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(methoxymethyl)piperidine

• ChemBase编号: 629519
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C20H26N2O4/c1-14-4-5-15(2)19(10-14)25-13-17-11-18(21-26-17)20(23)22-8-6-16(7-9-22)12-24-3/h4-5,10-11,16H,6-9,12-13H2,1-3H3
• InChIKey: NOIRYFBZRNSTOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(methoxymethyl)piperidine
• IUPAC传统名: 1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-4-(methoxymethyl)piperidine
• 别名: 1-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9570665
• LogD (pH = 7.4): 2.9570665
• Log P: 2.9570665
• 摩尔折射率: 100.329 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: -4.65
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5