N-cyclopropyl-3-{4-[2-(3,4-dihydroxyphenyl)-1H-imidazol-1-yl]phenyl}propanamide

• ChemBase ID: 739495
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(n(c2ccc(cc2)CCC(=O)NC2CC2)ccn1)c1cc(c(cc1)O)O
• Canonical SMILES: O=C(NC1CC1)CCc1ccc(cc1)n1ccnc1c1ccc(c(c1)O)O
• InChI: InChI=1S/C21H21N3O3/c25-18-9-4-15(13-19(18)26)21-22-11-12-24(21)17-7-1-14(2-8-17)3-10-20(27)23-16-5-6-16/h1-2,4,7-9,11-13,16,25-26H,3,5-6,10H2,(H,23,27)
• InChIKey: PLLQQHCALCZBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{4-[2-(3,4-dihydroxyphenyl)-1H-imidazol-1-yl]phenyl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{4-[2-(3,4-dihydroxyphenyl)imidazol-1-yl]phenyl}propanamide
• Synonyms: N-cyclopropyl-3-{4-[2-(3,4-dihydroxyphenyl)-1H-imidazol-1-yl]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.893983
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6849635
• LogD (pH = 7.4): 3.0935898
• Log P: 3.1186647
• Molar Refractivity: 122.9085 cm^3
• Polarizability: 40.41494 Å^3
• Polar Surface Area: 87.38 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: 3.06
• LOG S: -3.88
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6