2-ethyl-1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine

• ChemBase编号: 358672
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N2C(CC)CCCC2)nc(oc1)COc1c(cc(cc1)C)OC
• Canonical SMILES: CCC1CCCCN1C(=O)c1coc(n1)COc1ccc(cc1OC)C
• InChI: InChI=1S/C20H26N2O4/c1-4-15-7-5-6-10-22(15)20(23)16-12-26-19(21-16)13-25-17-9-8-14(2)11-18(17)24-3/h8-9,11-12,15H,4-7,10,13H2,1-3H3
• InChIKey: FUUUWVUEHOOCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine
• IUPAC传统名: 2-ethyl-1-[2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine
• 别名: 2-ethyl-1-({2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.384162
• LogD (pH = 7.4): 3.384162
• Log P: 3.384162
• 摩尔折射率: 98.2592 cm^3
• 极化性: 37.725056 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: 2.85
• LOG S: -3.8
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4