4-{[methyl(oxan-4-yl)amino]methyl}-N-(1-oxo-2,3-dihydro-1H-inden-5-yl)benzamide

• ChemBase ID: 315210
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)c1ccc(CN(C2CCOCC2)C)cc1
• Canonical SMILES: CN(C1CCOCC1)Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C23H26N2O3/c1-25(20-10-12-28-13-11-20)15-16-2-4-17(5-3-16)23(27)24-19-7-8-21-18(14-19)6-9-22(21)26/h2-5,7-8,14,20H,6,9-13,15H2,1H3,(H,24,27)
• InChIKey: RYJWLTQMMULJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47748572
• LogD (pH = 7.4): 0.98098516
• Log P: 2.8310237
• Molar Refractivity: 112.2774 cm^3
• Polarizability: 42.15641 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.8
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5