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

• ChemBase编号: 453945
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: c1(nc(no1)C1COCC1)c1c(cc(o1)COc1ccccc1)C
• Canonical SMILES: Cc1cc(oc1c1onc(n1)C1COCC1)COc1ccccc1
• InChI: InChI=1S/C18H18N2O4/c1-12-9-15(11-22-14-5-3-2-4-6-14)23-16(12)18-19-17(20-24-18)13-7-8-21-10-13/h2-6,9,13H,7-8,10-11H2,1H3
• InChIKey: KKCFNDKZZSZWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-methyl-5-(phenoxymethyl)furan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[3-methyl-5-(phenoxymethyl)furan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[3-methyl-5-(phenoxymethyl)-2-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): 3.347719
• LogD (pH = 7.4): 3.347719
• Log P: 3.347719
• 摩尔折射率: 98.7812 cm^3
• 极化性: 33.741394 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: 2.56
• LOG S: -3.77
• 极化表面积: 70.52 Å^2
• 可自由旋转的化学键: 5