N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 764388
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n(cnc1)CCOC)CNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: COCCn1cncc1CNC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H22N4O3/c1-13-3-5-14(6-4-13)20-17(23)9-16(22)19-11-15-10-18-12-21(15)7-8-24-2/h3-6,10,12H,7-9,11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: MITFXYYWIKWXFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-N'-(4-methylphenyl)propanediamide
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.151523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26402488
• LogD (pH = 7.4): 0.7045857
• Log P: 0.7360442
• 摩尔折射率: 92.4103 cm^3
• 极化性: 34.4308 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.11
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8