2-[methyl(2-phenylethyl)amino]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 710413
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: C1(C(=O)NCc2n(ccn2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-27-15-13-25-22(27)18-26-23(29)24(16-20-10-6-7-11-21(20)17-24)28(2)14-12-19-8-4-3-5-9-19/h3-11,13,15H,12,14,16-18H2,1-2H3,(H,26,29)
• InChIKey: JUKWFEJMSZTKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-phenylethyl)amino]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[methyl(2-phenylethyl)amino]-N-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0052974243
• LogD (pH = 7.4): 2.2932525
• Log P: 3.3418033
• Molar Refractivity: 116.3375 cm^3
• Polarizability: 44.765667 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.0
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7