1-[(3-methoxyphenyl)methyl]-3-(5-methylfuran-2-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 742238
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c(nn(c1C1COCC1)Cc1cc(OC)ccc1)c1oc(cc1)C
• Canonical SMILES: COc1cccc(c1)Cn1nc(nc1C1COCC1)c1ccc(o1)C
• InChI: InChI=1S/C19H21N3O3/c1-13-6-7-17(25-13)18-20-19(15-8-9-24-12-15)22(21-18)11-14-4-3-5-16(10-14)23-2/h3-7,10,15H,8-9,11-12H2,1-2H3
• InChIKey: GFXRYHCYRGNPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-3-(5-methylfuran-2-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-3-(5-methylfuran-2-yl)-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-(3-methoxybenzyl)-3-(5-methyl-2-furyl)-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.008321
• LogD (pH = 7.4): 3.0083292
• Log P: 3.0083292
• 摩尔折射率: 116.5994 cm^3
• 极化性: 36.298267 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.85
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5