3-[5-(4-methylphenyl)furan-2-yl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]propanamide

• ChemBase ID: 620279
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(oc(cc1)CCC(=O)N[C@@H]1[C@H](NC(C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)CCc1ccc(o1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H28N2O2/c1-14(2)22-18-10-11-19(18)23-21(24)13-9-17-8-12-20(25-17)16-6-4-15(3)5-7-16/h4-8,12,14,18-19,22H,9-11,13H2,1-3H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: NSQDPSPONYRZNW-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methylphenyl)furan-2-yl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-3-[5-(4-methylphenyl)furan-2-yl]propanamide
• Synonyms: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-3-[5-(4-methylphenyl)-2-furyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.639961
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.19475912
• LogD (pH = 7.4): 1.1348698
• Log P: 3.3915944
• Molar Refractivity: 100.0585 cm^3
• Polarizability: 40.35931 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -4.36
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 7