2-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase ID: 455902
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N(C(=O)CNCc1cc2c(OCCC2)cc1)C(c1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H26N2O2/c1-15-5-8-18(9-6-15)16(2)23-21(24)14-22-13-17-7-10-20-19(12-17)4-3-11-25-20/h5-10,12,16,22H,3-4,11,13-14H2,1-2H3,(H,23,24)
• InChIKey: ILYPKTUIWVKYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide
• Synonyms: 2-[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]-N-[1-(4-methylphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8330653
• LogD (pH = 7.4): 2.5636723
• Log P: 3.4075668
• Molar Refractivity: 100.5559 cm^3
• Polarizability: 39.02944 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -4.89
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6