N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 315321
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)c2c(C(=O)C1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CC(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H19N3O2/c1-12-7-8-16-17(9-12)22-19(21-16)11-23(2)20(25)15-10-18(24)14-6-4-3-5-13(14)15/h3-9,15H,10-11H2,1-2H3,(H,21,22)
• InChIKey: JPEHDMOGEDVQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
• Synonyms: N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-3-oxoindane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.738616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0250247
• LogD (pH = 7.4): 2.2921157
• Log P: 2.2970293
• Molar Refractivity: 95.4725 cm^3
• Polarizability: 37.583157 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.83
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3