3-(diphenylmethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase ID: 320592
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C29H26N4O3/c1-32(19-21-18-30-33(20-21)24-14-9-15-25(16-24)35-2)29(34)27-17-26(31-36-27)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-18,20,28H,19H2,1-2H3
• InChIKey: FGAISCISZCTGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diphenylmethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(diphenylmethyl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-1,2-oxazole-5-carboxamide
• Synonyms: 3-(diphenylmethyl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.850874
• LogD (pH = 7.4): 4.850905
• Log P: 4.8509054
• Molar Refractivity: 139.6697 cm^3
• Polarizability: 52.966396 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.87
• LOG S: -6.84
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 7