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

• ChemBase ID: 497303
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C1(C(=O)NCC(O)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CC(CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)O
• InChI: InChI=1S/C22H28N2O2/c1-17(25)16-23-21(26)22(14-19-10-6-7-11-20(19)15-22)24(2)13-12-18-8-4-3-5-9-18/h3-11,17,25H,12-16H2,1-2H3,(H,23,26)
• InChIKey: AUXSHIGIWMTLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.104131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36982864
• LogD (pH = 7.4): 2.1343393
• Log P: 3.1654305
• Molar Refractivity: 105.2575 cm^3
• Polarizability: 40.89883 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: 2.93
• LOG S: -4.27
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7