5-(3-methoxy-2-methylphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 443460
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: n1c(noc1COc1c(c(OC)ccc1)C)COc1ccccc1
• Canonical SMILES: COc1cccc(c1C)OCc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C18H18N2O4/c1-13-15(21-2)9-6-10-16(13)23-12-18-19-17(20-24-18)11-22-14-7-4-3-5-8-14/h3-10H,11-12H2,1-2H3
• InChIKey: KDNDQNLDUCBKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxy-2-methylphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-methoxy-2-methylphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• 别名: 5-[(3-methoxy-2-methylphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7936413
• LogD (pH = 7.4): 3.7936413
• Log P: 3.7936413
• 摩尔折射率: 89.1678 cm^3
• 极化性: 33.956238 Å^3
• 极化表面积: 66.61 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: 3.26
• LOG S: -4.36
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 7