N-[2-methoxy-5-({[1-(4-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 529354
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c([nH]cc1C)C(NC(=O)Nc1cc(NC(=O)C)c(cc1)OC)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1ccc(c(c1)NC(=O)C)OC
• InChI: InChI=1S/C17H23N5O3/c1-5-13(16-18-9-10(2)19-16)22-17(24)21-12-6-7-15(25-4)14(8-12)20-11(3)23/h6-9,13H,5H2,1-4H3,(H,18,19)(H,20,23)(H2,21,22,24)
• InChIKey: BAQNEOLRONCXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({[1-(4-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[2-methoxy-5-({[1-(4-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{2-methoxy-5-[({[1-(4-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.401876
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.5032555
• LogD (pH = 7.4): 1.066587
• Log P: 1.0829521
• 摩尔折射率: 96.3244 cm^3
• 极化性: 35.632774 Å^3
• 极化表面积: 108.14 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: 4
• Log P: 1.04
• LOG S: -2.61
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 6