2-[3-(2,6-dimethoxyphenyl)benzoyl]-1-methyl-1H-imidazole

• ChemBase编号: 692690
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(C(=O)c2cc(c3c(OC)cccc3OC)ccc2)n(ccn1)C
• Canonical SMILES: COc1cccc(c1c1cccc(c1)C(=O)c1nccn1C)OC
• InChI: InChI=1S/C19H18N2O3/c1-21-11-10-20-19(21)18(22)14-7-4-6-13(12-14)17-15(23-2)8-5-9-16(17)24-3/h4-12H,1-3H3
• InChIKey: NQOYPURAYUPPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethoxyphenyl)benzoyl]-1-methyl-1H-imidazole
• IUPAC传统名: 2-[3-(2,6-dimethoxyphenyl)benzoyl]-1-methylimidazole
• 别名: (2',6'-dimethoxybiphenyl-3-yl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2313592
• LogD (pH = 7.4): 3.2470284
• Log P: 3.2472327
• 摩尔折射率: 92.0248 cm^3
• 极化性: 36.55603 Å^3
• 极化表面积: 53.35 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: 2.56
• LOG S: -3.74
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 5