3-methyl-5-[4-phenyl-1-(prop-2-en-1-yl)-1H-imidazol-5-yl]-1,2-benzoxazole

• ChemBase ID: 663687
• Molecular Formular: C20H17N3O
• Molecular Mass: 315.36848
• Monoisotopic Mass: 315.13716218
• SMILES: n1c(c(c2cc3c(noc3cc2)C)n(c1)CC=C)c1ccccc1
• Canonical SMILES: C=CCn1cnc(c1c1ccc2c(c1)c(C)no2)c1ccccc1
• InChI: InChI=1S/C20H17N3O/c1-3-11-23-13-21-19(15-7-5-4-6-8-15)20(23)16-9-10-18-17(12-16)14(2)22-24-18/h3-10,12-13H,1,11H2,2H3
• InChIKey: FHCBDDSJMYWOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[4-phenyl-1-(prop-2-en-1-yl)-1H-imidazol-5-yl]-1,2-benzoxazole
• IUPAC Traditional name: 3-methyl-5-[5-phenyl-3-(prop-2-en-1-yl)imidazol-4-yl]-1,2-benzoxazole
• Synonyms: 5-(1-allyl-4-phenyl-1H-imidazol-5-yl)-3-methyl-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6972294
• LogD (pH = 7.4): 3.9207861
• Log P: 3.9247973
• Molar Refractivity: 95.2113 cm^3
• Polarizability: 39.777832 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.95
• LOG S: -5.73
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 4