N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-5-phenoxyfuran-2-carboxamide

• ChemBase ID: 399835
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCOCC3)CC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C20H24N2O4/c23-20(18-8-9-19(26-18)25-15-4-2-1-3-5-15)22-17-7-6-16(17)21-14-10-12-24-13-11-14/h1-5,8-9,14,16-17,21H,6-7,10-13H2,(H,22,23)/t16-,17+/m1/s1
• InChIKey: KRZFOXHECSPBSR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-5-phenoxyfuran-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]-5-phenoxyfuran-2-carboxamide
• Synonyms: 5-phenoxy-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3716983
• LogD (pH = 7.4): -0.38883933
• Log P: 1.8195013
• Molar Refractivity: 95.9994 cm^3
• Polarizability: 37.712223 Å^3
• Polar Surface Area: 72.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.09
• LOG S: -3.58
• Polar Surface Area: 72.73 Å^2
• Rotatable Bonds: 6