4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-oxobutanamide

• ChemBase编号: 586425
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c([nH]cc1C)CN(C(=O)CCC(=O)c1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-5-25-17-8-6-15(10-13(17)2)16(23)7-9-19(24)22(4)12-18-20-11-14(3)21-18/h6,8,10-11H,5,7,9,12H2,1-4H3,(H,20,21)
• InChIKey: GCZCAMHHMKZFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• 极化性: 36.940533 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.970445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89077777
• LogD (pH = 7.4): 1.5000476
• Log P: 1.5192634
• 摩尔折射率: 96.7086 cm^3

Provided by Chembridge

• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.63