2-cyclohexyl-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 767110
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1(C2CN(C(=O)c3cc4oc(nc4cc3)C3CCCCC3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C22H26N4O2/c1-14-10-15(2)26(24-14)18-12-25(13-18)22(27)17-8-9-19-20(11-17)28-21(23-19)16-6-4-3-5-7-16/h8-11,16,18H,3-7,12-13H2,1-2H3
• InChIKey: JVWMAMAJYNUDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclohexyl-6-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-cyclohexyl-6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3004808
• LogD (pH = 7.4): 3.3031452
• Log P: 3.3031793
• Molar Refractivity: 117.6726 cm^3
• Polarizability: 41.621387 Å^3
• Polar Surface Area: 64.16 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: 2.68
• LOG S: -4.25
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 3