5-(morpholin-4-ylmethyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]furan-3-carboxamide

• ChemBase ID: 562447
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n1(c(nnn1)CNC(=O)c1cc(oc1)CN1CCOCC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H20N6O3/c25-18(14-10-16(27-13-14)12-23-6-8-26-9-7-23)19-11-17-20-21-22-24(17)15-4-2-1-3-5-15/h1-5,10,13H,6-9,11-12H2,(H,19,25)
• InChIKey: TYAGUXUEQSKQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]furan-3-carboxamide
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]furan-3-carboxamide
• Synonyms: 5-(4-morpholinylmethyl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646189
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.33489442
• LogD (pH = 7.4): 0.6595658
• Log P: 0.66576904
• Molar Refractivity: 100.9157 cm^3
• Polarizability: 37.528446 Å^3
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.51
• LOG S: -2.32
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6