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

• ChemBase ID: 320794
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCC)N(CCc1ccccc1)C
• Canonical SMILES: CCCNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2O/c1-3-14-23-21(25)22(16-19-11-7-8-12-20(19)17-22)24(2)15-13-18-9-5-4-6-10-18/h4-12H,3,13-17H2,1-2H3,(H,23,25)
• InChIKey: PMXKTEAEHREFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.805524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5226324
• LogD (pH = 7.4): 3.2871368
• Log P: 4.318288
• Molar Refractivity: 103.819 cm^3
• Polarizability: 40.309162 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.22
• LOG S: -5.26
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7