3-[N-benzyl-2-(2,3-dihydro-1H-inden-1-yl)acetamido]propanamide

• ChemBase ID: 755011
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: C(=O)(N(CCC(=O)N)Cc1ccccc1)CC1c2c(CC1)cccc2
• Canonical SMILES: NC(=O)CCN(C(=O)CC1CCc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c22-20(24)12-13-23(15-16-6-2-1-3-7-16)21(25)14-18-11-10-17-8-4-5-9-19(17)18/h1-9,18H,10-15H2,(H2,22,24)
• InChIKey: CDESQFOQTARFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-benzyl-2-(2,3-dihydro-1H-inden-1-yl)acetamido]propanamide
• IUPAC Traditional name: 3-[N-benzyl-2-(2,3-dihydro-1H-inden-1-yl)acetamido]propanamide
• Synonyms: N~3~-benzyl-N~3~-(2,3-dihydro-1H-inden-1-ylacetyl)-beta-alaninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.98
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 2.72

JChem

• Molar Refractivity: 98.5886 cm^3
• Polarizability: 38.107086 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 16.36956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6652133
• LogD (pH = 7.4): 2.6652133
• Log P: 2.6652133