5-methyl-N-{4-[2-(2-methyl-1H-imidazol-1-yl)propanamido]phenyl}furan-2-carboxamide

• ChemBase ID: 696918
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1(c(ncc1)C)C(C(=O)Nc1ccc(NC(=O)c2oc(cc2)C)cc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccc(cc1)NC(=O)C(n1ccnc1C)C
• InChI: InChI=1S/C19H20N4O3/c1-12-4-9-17(26-12)19(25)22-16-7-5-15(6-8-16)21-18(24)13(2)23-11-10-20-14(23)3/h4-11,13H,1-3H3,(H,21,24)(H,22,25)
• InChIKey: DTVOAMVFRFLBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{4-[2-(2-methyl-1H-imidazol-1-yl)propanamido]phenyl}furan-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-{4-[2-(2-methylimidazol-1-yl)propanamido]phenyl}furan-2-carboxamide
• Synonyms: 5-methyl-N-(4-{[2-(2-methyl-1H-imidazol-1-yl)propanoyl]amino}phenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.96356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0347457
• LogD (pH = 7.4): 1.8250726
• Log P: 2.0342588
• Molar Refractivity: 100.2801 cm^3
• Polarizability: 36.48902 Å^3
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -3.07
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 5