5-(2,3-dihydro-1,4-benzodioxin-2-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 649741
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(nn1C)Cc1cc(c(cc1)OC)OC)C1Oc2c(OC1)cccc2
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H21N3O4/c1-23-20(18-12-26-15-6-4-5-7-16(15)27-18)21-19(22-23)11-13-8-9-14(24-2)17(10-13)25-3/h4-10,18H,11-12H2,1-3H3
• InChIKey: WCUQRDPVPJLZQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1003397
• LogD (pH = 7.4): 3.1003497
• Log P: 3.10035
• 摩尔折射率: 111.0505 cm^3
• 极化性: 38.321964 Å^3
• 极化表面积: 67.63 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: 2.45
• LOG S: -3.97
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 5