2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase ID: 441388
• Molecular Formular: C23H27NO2
• Molecular Mass: 349.46598
• Monoisotopic Mass: 349.20417911
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H27NO2/c25-22(16-19-11-10-18-6-4-5-9-21(18)19)24-17-23(12-14-26-15-13-23)20-7-2-1-3-8-20/h1-9,19H,10-17H2,(H,24,25)
• InChIKey: CKYYJCLLEUPPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.967236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7426023
• LogD (pH = 7.4): 3.7426026
• Log P: 3.7426026
• Molar Refractivity: 104.2597 cm^3
• Polarizability: 40.559155 Å^3
• Polar Surface Area: 38.33 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: 3.82
• LOG S: -5.01
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5