3-methyl-6-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 564853
• Molecular Formular: C20H15N5O2
• Molecular Mass: 357.3654
• Monoisotopic Mass: 357.12257475
• SMILES: c1(=O)n(c2c(o1)cc(n1c(ncc1)c1cc(n3nccc3)ccc1)cc2)C
• Canonical SMILES: O=c1oc2c(n1C)ccc(c2)n1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H15N5O2/c1-23-17-7-6-15(13-18(17)27-20(23)26)24-11-9-21-19(24)14-4-2-5-16(12-14)25-10-3-8-22-25/h2-13H,1H3
• InChIKey: BAZSZQYBMZQDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-methyl-6-{2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}-1,3-benzoxazol-2-one
• Synonyms: 3-methyl-6-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6604035
• LogD (pH = 7.4): 3.0595868
• Log P: 3.0694458
• Molar Refractivity: 120.7918 cm^3
• Polarizability: 39.580395 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.62
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 3