2-[benzyl(methyl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 694273
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C1(C(=O)NCC(CO)(C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: OCC(CNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-22(2,17-26)16-24-21(27)23(13-19-11-7-8-12-20(19)14-23)25(3)15-18-9-5-4-6-10-18/h4-12,26H,13-17H2,1-3H3,(H,24,27)
• InChIKey: SHWGEKHEXQAIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-dihydroindene-2-carboxamide
• Synonyms: 2-[benzyl(methyl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8829579
• LogD (pH = 7.4): 2.6567953
• Log P: 3.4918292
• Molar Refractivity: 109.7084 cm^3
• Polarizability: 42.819798 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.5
• LOG S: -4.86
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7