N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-imidazole-2-carboxamide

• ChemBase ID: 498085
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CC(C)C)cc2)OC)ncc[nH]1
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C16H20N4O3/c1-10(2)8-14(21)20-12-5-4-11(9-13(12)23-3)19-16(22)15-17-6-7-18-15/h4-7,9-10H,8H2,1-3H3,(H,17,18)(H,19,22)(H,20,21)
• InChIKey: YCXUGGZXBRJEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-imidazole-2-carboxamide
• Synonyms: N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361841
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8350264
• LogD (pH = 7.4): 1.831812
• Log P: 1.8363682
• Molar Refractivity: 89.1262 cm^3
• Polarizability: 32.713776 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.5
• LOG S: -2.79
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 6