5-[2-(4-methylphenoxymethyl)furan-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 664218
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: n1c(c2c(occ2)COc2ccc(cc2)C)onc1C1COCC1
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H18N2O4/c1-12-2-4-14(5-3-12)23-11-16-15(7-9-22-16)18-19-17(20-24-18)13-6-8-21-10-13/h2-5,7,9,13H,6,8,10-11H2,1H3
• InChIKey: NFPWXVKOVBIXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-methylphenoxymethyl)furan-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(4-methylphenoxymethyl)furan-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-{2-[(4-methylphenoxy)methyl]-3-furyl}-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4720914
• LogD (pH = 7.4): 3.4720914
• Log P: 3.4720914
• 摩尔折射率: 98.9037 cm^3
• 极化性: 33.738255 Å^3
• 极化表面积: 70.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.07
• 极化表面积: 70.52 Å^2
• 可自由旋转的化学键: 5