1-{3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)phenyl}ethan-1-one

• ChemBase ID: 323051
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: c1(c(N2CCOCC2)ccc(c1)C(=O)C)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cc(ccc1N1CCOCC1)C(=O)C
• InChI: InChI=1S/C23H27NO4/c1-16(25)18-6-7-21(24-8-10-27-11-9-24)20(14-18)13-17-12-19-4-3-5-22(26-2)23(19)28-15-17/h3-7,14,17H,8-13,15H2,1-2H3
• InChIKey: KSTMGBLUXNRVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(morpholin-4-yl)phenyl}ethanone
• Synonyms: 1-{3-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-morpholin-4-ylphenyl}ethanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.57464
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5328956
• LogD (pH = 7.4): 3.5328968
• Log P: 3.5328968
• Molar Refractivity: 109.9685 cm^3
• Polarizability: 41.803112 Å^3
• Polar Surface Area: 48.0 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -4.98
• Polar Surface Area: 48.0 Å^2