methyl 1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 337048
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: c1(C(=O)N2C(C(=O)OC)CCCC2)noc(c1)COc1c(cc(cc1)C)OC
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1noc(c1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C20H24N2O6/c1-13-7-8-17(18(10-13)25-2)27-12-14-11-15(21-28-14)19(23)22-9-5-4-6-16(22)20(24)26-3/h7-8,10-11,16H,4-6,9,12H2,1-3H3
• InChIKey: NROHDHTZYYUTRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate
• 别名: methyl 1-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.550387
• LogD (pH = 7.4): 2.550387
• Log P: 2.550387
• 摩尔折射率: 101.1985 cm^3
• 极化性: 38.568985 Å^3
• 极化表面积: 91.1 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: 7
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.83
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 5