1-[(2,3-dimethoxyphenyl)methyl]-2-(2,2-dimethyloxan-4-yl)-1H-imidazole

• ChemBase编号: 481511
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1Cn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-19(2)12-14(8-11-24-19)18-20-9-10-21(18)13-15-6-5-7-16(22-3)17(15)23-4/h5-7,9-10,14H,8,11-13H2,1-4H3
• InChIKey: BXYBLSICESOXCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-2-(2,2-dimethyloxan-4-yl)-1H-imidazole
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-2-(2,2-dimethyloxan-4-yl)imidazole
• 别名: 1-(2,3-dimethoxybenzyl)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7877834
• LogD (pH = 7.4): 2.605827
• Log P: 2.7288046
• 摩尔折射率: 93.6969 cm^3
• 极化性: 36.3104 Å^3
• 极化表面积: 45.51 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.81
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5