N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase编号: 480976
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(N(C(c1c(cc(cc1)OC)OC)C)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: COc1cc(OC)ccc1C(N(C(=O)c1ccccc1c1ncc[nH]1)C)C
• InChI: InChI=1S/C21H23N3O3/c1-14(16-10-9-15(26-3)13-19(16)27-4)24(2)21(25)18-8-6-5-7-17(18)20-22-11-12-23-20/h5-14H,1-4H3,(H,22,23)
• InChIKey: CQSDJCGWZULZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide
• IUPAC传统名: N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide
• 别名: N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(1H-imidazol-2-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.354255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4376907
• LogD (pH = 7.4): 2.9843097
• Log P: 3.0032442
• 摩尔折射率: 114.944 cm^3
• 极化性: 40.3929 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.04
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6