2-(2,2-dimethyloxan-4-yl)-1-[2-(3-methoxyphenyl)ethyl]-1H-imidazole

• ChemBase编号: 399291
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(n(ccn1)CCc1cc(OC)ccc1)C1CC(OCC1)(C)C
• Canonical SMILES: COc1cccc(c1)CCn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-19(2)14-16(8-12-23-19)18-20-9-11-21(18)10-7-15-5-4-6-17(13-15)22-3/h4-6,9,11,13,16H,7-8,10,12,14H2,1-3H3
• InChIKey: CIZXTJMGFMLFND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2254548
• LogD (pH = 7.4): 3.0435846
• Log P: 3.175137
• 摩尔折射率: 91.9887 cm^3
• 极化性: 35.554382 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.2
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 5