N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 691525
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCCNC(=O)c1noc(c1)COc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C21H26N4O3/c1-14-6-7-18(10-15(14)2)27-13-19-12-20(24-28-19)21(26)22-8-5-9-25-17(4)11-16(3)23-25/h6-7,10-12H,5,8-9,13H2,1-4H3,(H,22,26)
• InChIKey: VOAXZJSHJSBGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dimethylphenoxymethyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(3,4-dimethylphenoxy)methyl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9290164
• LogD (pH = 7.4): 2.9320307
• Log P: 2.9320757
• Molar Refractivity: 119.7378 cm^3
• Polarizability: 40.26105 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.44
• LOG S: -6.77
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8