N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-(2-chlorophenyl)furan-2-carboxamide

• ChemBase ID: 749279
• Molecular Formular: C20H17ClN2O2
• Molecular Mass: 352.81418
• Monoisotopic Mass: 352.09785547
• SMILES: c1(oc(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C20H17ClN2O2/c21-15-8-4-3-7-14(15)17-9-10-18(25-17)20(24)23-16-11-12-5-1-2-6-13(12)19(16)22/h1-10,16,19H,11,22H2,(H,23,24)/t16-,19-/m0/s1
• InChIKey: XALAFVMMBBCNAR-LPHOPBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-(2-chlorophenyl)furan-2-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-(2-chlorophenyl)furan-2-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-(2-chlorophenyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552122
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5493332
• LogD (pH = 7.4): 2.0320046
• Log P: 3.3659918
• Molar Refractivity: 97.4549 cm^3
• Polarizability: 38.774643 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.56
• LOG S: -4.81
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3