N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 608800
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C20H20N2O3/c1-11-14-8-7-13(24-2)10-17(14)25-19(11)20(23)22-16-9-12-5-3-4-6-15(12)18(16)21/h3-8,10,16,18H,9,21H2,1-2H3,(H,22,23)/t16-,18-/m0/s1
• InChIKey: PNSFOJZDJCOBJZ-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24730995
• LogD (pH = 7.4): 1.2353615
• Log P: 2.5693488
• Molar Refractivity: 95.4685 cm^3
• Polarizability: 37.741077 Å^3
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.28
• Polar Surface Area: 77.49 Å^2
• Rotatable Bonds: 3