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

• ChemBase ID: 529354
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-({[1-(4-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: N-[2-methoxy-5-({[1-(4-methyl-1H-imidazol-2-yl)propyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: N-{2-methoxy-5-[({[1-(4-methyl-1H-imidazol-2-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.401876
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.5032555
• LogD (pH = 7.4): 1.066587
• Log P: 1.0829521
• Molar Refractivity: 96.3244 cm^3
• Polarizability: 35.632774 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.04
• LOG S: -2.61
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 6