2-(2H-1,3-benzodioxol-5-yl)-N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)acetamide

• ChemBase ID: 832987
• Molecular Formular: C27H28N2O3
• Molecular Mass: 428.52282
• Monoisotopic Mass: 428.20999277
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C27H28N2O3/c1-29(17-20-7-3-2-4-8-20)27(15-22-9-5-6-10-23(22)16-27)18-28-26(30)14-21-11-12-24-25(13-21)32-19-31-24/h2-13H,14-19H2,1H3,(H,28,30)
• InChIKey: MHZXMQGDQCOWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2198398
• LogD (pH = 7.4): 2.8038423
• Log P: 4.4306374
• Molar Refractivity: 124.7201 cm^3
• Polarizability: 48.723175 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.68
• LOG S: -4.66
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7