ethyl 3-[5-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propanoate

• ChemBase ID: 498064
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c2c(ncn2CCC(=O)OCC)c2ccccc2)nc2c(n1C)cccc2
• Canonical SMILES: CCOC(=O)CCn1cnc(c1c1nc2c(n1C)cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-3-28-19(27)13-14-26-15-23-20(16-9-5-4-6-10-16)21(26)22-24-17-11-7-8-12-18(17)25(22)2/h4-12,15H,3,13-14H2,1-2H3
• InChIKey: SLEAKSOCMLZYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[5-(1-methyl-1H-1,3-benzodiazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propanoate
• IUPAC Traditional name: ethyl 3-[5-(1-methyl-1,3-benzodiazol-2-yl)-4-phenylimidazol-1-yl]propanoate
• Synonyms: ethyl 3-[5-(1-methyl-1H-benzimidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7037272
• LogD (pH = 7.4): 3.7828176
• Log P: 3.7839313
• Molar Refractivity: 117.7617 cm^3
• Polarizability: 44.479477 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -5.26
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 7