N-[4-methoxy-2-(2-methylpropanamido)phenyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 732810
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: C1(C(=O)Nc2c(NC(=O)C(C)C)cc(cc2)OC)c2c(C(=O)C1)cccc2
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C21H22N2O4/c1-12(2)20(25)23-18-10-13(27-3)8-9-17(18)22-21(26)16-11-19(24)15-7-5-4-6-14(15)16/h4-10,12,16H,11H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: TYLJCNUHYCWZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-[4-methoxy-2-(2-methylpropanamido)phenyl]-3-oxo-1,2-dihydroindene-1-carboxamide
• Synonyms: N-[2-(isobutyrylamino)-4-methoxyphenyl]-3-oxoindane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8171635
• LogD (pH = 7.4): 2.8171592
• Log P: 2.8171637
• Molar Refractivity: 104.7705 cm^3
• Polarizability: 38.892483 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.49
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5