1-[(2,3-dimethoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-1H-imidazole

• ChemBase编号: 765098
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: c1(n(Cc2c(c(OC)ccc2)OC)ccn1)c1oc(cc1)C
• Canonical SMILES: COc1c(OC)cccc1Cn1ccnc1c1ccc(o1)C
• InChI: InChI=1S/C17H18N2O3/c1-12-7-8-15(22-12)17-18-9-10-19(17)11-13-5-4-6-14(20-2)16(13)21-3/h4-10H,11H2,1-3H3
• InChIKey: WTSGSVRIMJSVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-1H-imidazole
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-2-(5-methylfuran-2-yl)imidazole
• 别名: 1-(2,3-dimethoxybenzyl)-2-(5-methyl-2-furyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6805685
• LogD (pH = 7.4): 2.770851
• Log P: 2.7721608
• 摩尔折射率: 94.0907 cm^3
• 极化性: 32.43989 Å^3
• 极化表面积: 49.42 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: 2.27
• LOG S: -3.31
• 极化表面积: 49.42 Å^2
• 可自由旋转的化学键: 5