2-(azepan-1-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase ID: 831229
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)CN2CCCCCC2)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C20H30N2O3/c1-24-18-8-6-17(7-9-18)14-19-15-22(12-13-25-19)20(23)16-21-10-4-2-3-5-11-21/h6-9,19H,2-5,10-16H2,1H3
• InChIKey: QBTIORHNDYVWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(azepan-1-yl)-1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}ethanone
• Synonyms: 1-{2-[2-(4-methoxybenzyl)-4-morpholinyl]-2-oxoethyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.32337895
• LogD (pH = 7.4): 1.4506843
• Log P: 2.3002267
• Molar Refractivity: 99.0068 cm^3
• Polarizability: 38.753284 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.77
• LOG S: -1.73
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4