3-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}-N,N-dimethylbenzamide

• ChemBase ID: 314484
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: C(=O)(c1cc(CNC(=O)CC2c3c(CC2)cccc3)ccc1)N(C)C
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C21H24N2O2/c1-23(2)21(25)18-8-5-6-15(12-18)14-22-20(24)13-17-11-10-16-7-3-4-9-19(16)17/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,22,24)
• InChIKey: GCSHEJQDMRFIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}-N,N-dimethylbenzamide
• Synonyms: 3-{[(2,3-dihydro-1H-inden-1-ylacetyl)amino]methyl}-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8314762
• LogD (pH = 7.4): 2.8314764
• Log P: 2.8314764
• Molar Refractivity: 99.9575 cm^3
• Polarizability: 37.884106 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.65
• LOG S: -3.06
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5