N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 506843
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(=O)NC(c2cc(c(cc2)OC)OC)(C)C)c(nc[nH]1)C
• Canonical SMILES: COc1cc(ccc1OC)C(NC(=O)c1[nH]cnc1C)(C)C
• InChI: InChI=1S/C16H21N3O3/c1-10-14(18-9-17-10)15(20)19-16(2,3)11-6-7-12(21-4)13(8-11)22-5/h6-9H,1-5H3,(H,17,18)(H,19,20)
• InChIKey: HTONOMJVEXJNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-[1-(3,4-dimethoxyphenyl)-1-methylethyl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.948451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9526546
• LogD (pH = 7.4): 1.084592
• Log P: 1.0867457
• 摩尔折射率: 84.0529 cm^3
• 极化性: 31.915678 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 2.4
• LOG S: -3.46
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5