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

• ChemBase ID: 692169
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: c1(n(cnc1c1ccccc1)Cc1oc(C(=O)NC)cc1)c1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1c1n(cnc1c1ccccc1)Cc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C22H23N5O3/c1-23-22(28)18-9-8-17(30-18)14-27-15-25-19(16-6-4-3-5-7-16)20(27)21-24-10-11-26(21)12-13-29-2/h3-11,15H,12-14H2,1-2H3,(H,23,28)
• InChIKey: FJGRBWMJHCQVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-({5-[1-(2-methoxyethyl)imidazol-2-yl]-4-phenylimidazol-1-yl}methyl)-N-methylfuran-2-carboxamide
• Synonyms: 5-{[1-(2-methoxyethyl)-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl]methyl}-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6000006
• LogD (pH = 7.4): 1.8880994
• Log P: 1.8935667
• Molar Refractivity: 123.4039 cm^3
• Polarizability: 44.208275 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.85
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 8