N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase ID: 857116
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)NCC1(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H30N2O3/c1-25(2)16-22(29)13-23(31-25)24(30)27-18-26(14-20-11-7-8-12-21(20)15-26)28(3)17-19-9-5-4-6-10-19/h4-13H,14-18H2,1-3H3,(H,27,30)
• InChIKey: VAMNQHIPGUZALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-6,6-dimethyl-4-oxo-5H-pyran-2-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9748681
• LogD (pH = 7.4): 2.7450843
• Log P: 3.7147841
• Molar Refractivity: 123.6616 cm^3
• Polarizability: 47.50696 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.34
• LOG S: -4.96
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6