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

• ChemBase编号: 551022
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(n(ncn1)Cc1cc(OC)ccc1)C1(OCCC1)C
• Canonical SMILES: COc1cccc(c1)Cn1ncnc1C1(C)CCCO1
• InChI: InChI=1S/C15H19N3O2/c1-15(7-4-8-20-15)14-16-11-17-18(14)10-12-5-3-6-13(9-12)19-2/h3,5-6,9,11H,4,7-8,10H2,1-2H3
• InChIKey: PNFVCOBBQXBILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-(2-methyloxolan-2-yl)-1,2,4-triazole
• 别名: 1-(3-methoxybenzyl)-5-(2-methyltetrahydrofuran-2-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): 2.2808354
• LogD (pH = 7.4): 2.2808506
• Log P: 2.280851
• 摩尔折射率: 88.105 cm^3
• 极化性: 29.29723 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.34
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4