N-[3-({[1-(1H-imidazol-1-yl)butan-2-yl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase ID: 832337
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1)NC(Cn1cncc1)CC
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)NC(Cn1cncc1)CC
• InChI: InChI=1S/C17H23N5O3/c1-3-13(10-22-8-7-18-12-22)20-17(24)21-15-6-4-5-14(9-15)19-16(23)11-25-2/h4-9,12-13H,3,10-11H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: YXIQWDXPYYPDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[1-(1H-imidazol-1-yl)butan-2-yl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[3-({[1-(imidazol-1-yl)butan-2-yl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• Synonyms: N-{3-[({[1-(1H-imidazol-1-ylmethyl)propyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.653398
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4792357
• LogD (pH = 7.4): 0.9436023
• Log P: 1.0106999
• Molar Refractivity: 96.6941 cm^3
• Polarizability: 35.723087 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.13
• LOG S: -2.68
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 8