N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase ID: 789439
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: c1(C(=O)NCc2n[nH]c(c2)COC)cc(oc1)CN1CCOCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H22N4O4/c1-22-11-14-7-13(18-19-14)8-17-16(21)12-6-15(24-10-12)9-20-2-4-23-5-3-20/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: WXCHXYABZLGYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(4-morpholinylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.774109
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5943487
• LogD (pH = 7.4): -0.26961064
• Log P: -0.263388
• Molar Refractivity: 89.2636 cm^3
• Polarizability: 33.414696 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.89
• LOG S: -2.19
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 7