3-(2H-1,3-benzodioxol-5-yl)-N-benzyl-N-(3-hydroxy-2-methylpropyl)propanamide

• ChemBase ID: 860358
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: N(C(=O)CCc1cc2c(OCO2)cc1)(CC(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(CN(C(=O)CCc1ccc2c(c1)OCO2)Cc1ccccc1)C
• InChI: InChI=1S/C21H25NO4/c1-16(14-23)12-22(13-18-5-3-2-4-6-18)21(24)10-8-17-7-9-19-20(11-17)26-15-25-19/h2-7,9,11,16,23H,8,10,12-15H2,1H3
• InChIKey: NVESUOMAXDDFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-benzyl-N-(3-hydroxy-2-methylpropyl)propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-benzyl-N-(3-hydroxy-2-methylpropyl)propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-(3-hydroxy-2-methylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.94132 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.439442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.89286
• LogD (pH = 7.4): 2.8928602
• Log P: 2.8928602
• Molar Refractivity: 99.5358 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.37