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

• ChemBase编号: 563087
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(n(nc(n1)Cc1cc(c(cc1)OC)OC)C(C)(C)C)C1(OCCC1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)C1(C)CCCO1)C(C)(C)C
• InChI: InChI=1S/C20H29N3O3/c1-19(2,3)23-18(20(4)10-7-11-26-20)21-17(22-23)13-14-8-9-15(24-5)16(12-14)25-6/h8-9,12H,7,10-11,13H2,1-6H3
• InChIKey: WWRIDMYQCPCUKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-5-(2-methyloxolan-2-yl)-1,2,4-triazole
• 别名: 1-tert-butyl-3-(3,4-dimethoxybenzyl)-5-(2-methyltetrahydrofuran-2-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.311477
• LogD (pH = 7.4): 3.3114848
• Log P: 3.311485
• 摩尔折射率: 113.1075 cm^3
• 极化性: 39.10116 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.04
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 6