2-cyclohexyl-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 404785
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1cc(n3nccc3)ccc1)C)c2)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H26N4O2/c1-28(17-18-7-5-10-21(15-18)29-14-6-13-26-29)25(30)20-11-12-22-23(16-20)31-24(27-22)19-8-3-2-4-9-19/h5-7,10-16,19H,2-4,8-9,17H2,1H3
• InChIKey: GXUXOSLGYDABQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclohexyl-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclohexyl-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.664656
• LogD (pH = 7.4): 4.664716
• Log P: 4.6647162
• Molar Refractivity: 120.2121 cm^3
• Polarizability: 47.267323 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.81
• LOG S: -6.66
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5