6-(hydroxymethyl)-N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

• ChemBase ID: 847040
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(nn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H24N4O4/c1-13-9-17(22(20-13)15-3-5-16(25-2)6-4-15)19-18(24)21-7-8-26-12-14(10-21)11-23/h3-6,9,14,23H,7-8,10-12H2,1-2H3,(H,19,24)
• InChIKey: GOOVVMBNNKZHOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)-N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-(hydroxymethyl)-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-1,4-oxazepane-4-carboxamide
• Synonyms: 6-(hydroxymethyl)-N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6185259
• LogD (pH = 7.4): 0.61875045
• Log P: 0.61875457
• Molar Refractivity: 97.985 cm^3
• Polarizability: 37.51751 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.49
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4