N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 631032
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C1(C(=O)NCC2(CO)CCC2)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: OCC1(CCC1)CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N2O2/c1-27(15-12-20-8-3-2-4-9-20)25(16-21-10-5-6-11-22(21)17-25)23(29)26-18-24(19-28)13-7-14-24/h2-6,8-11,28H,7,12-19H2,1H3,(H,26,29)
• InChIKey: SBNQATGFDJBKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carboxamide
• Synonyms: N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 45.698463 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.971563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9656895
• LogD (pH = 7.4): 2.7301953
• Log P: 3.7613332
• Molar Refractivity: 117.2622 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 2
• Log P: 3.45
• LOG S: -5.01