N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase ID: 479602
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: [C@H]1(NC(=O)c2cc3cc(oc3cc2)C)[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)c1ccc3c(c1)cc(o3)C)cccc2
• InChI: InChI=1S/C21H20N2O3/c1-12-9-16-10-15(7-8-19(16)26-12)21(25)23-20-17-6-4-3-5-14(17)11-18(20)22-13(2)24/h3-10,18,20H,11H2,1-2H3,(H,22,24)(H,23,25)/t18-,20-/m1/s1
• InChIKey: WPVKHMYEIHVVPV-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-2-methyl-1-benzofuran-5-carboxamide
• Synonyms: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-2-methyl-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7156725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3120053
• LogD (pH = 7.4): 2.3120055
• Log P: 2.3120055
• Molar Refractivity: 98.6801 cm^3
• Polarizability: 38.576454 Å^3
• Polar Surface Area: 71.34 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: 3.4
• LOG S: -4.64
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 3