1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase ID: 593122
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(c2n(CC3c4c(CCO3)cccc4)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C17H18N4O/c1-12-16(20-11-19-12)17-18-7-8-21(17)10-15-14-5-3-2-4-13(14)6-9-22-15/h2-5,7-8,11,15H,6,9-10H2,1H3,(H,19,20)
• InChIKey: YZTVPMOVRXHRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC Traditional name: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(5-methyl-3H-imidazol-4-yl)imidazole
• Synonyms: 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5'-methyl-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.188003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2490386
• LogD (pH = 7.4): 1.7994249
• Log P: 1.8132765
• Molar Refractivity: 95.0708 cm^3
• Polarizability: 32.743835 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.4
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3