1-(3-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)azepan-2-one

• ChemBase ID: 511846
• Molecular Formular: C20H27ClN2O3
• Molecular Mass: 378.89298
• Monoisotopic Mass: 378.17102041
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H27ClN2O3/c21-18-7-4-3-6-16(18)14-17-15-23(12-13-26-17)20(25)9-11-22-10-5-1-2-8-19(22)24/h3-4,6-7,17H,1-2,5,8-15H2
• InChIKey: VLNJURBCICEKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)azepan-2-one
• IUPAC Traditional name: 1-(3-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-oxopropyl)azepan-2-one
• Synonyms: 1-{3-[2-(2-chlorobenzyl)-4-morpholinyl]-3-oxopropyl}-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.347055
• LogD (pH = 7.4): 2.3470552
• Log P: 2.3470552
• Molar Refractivity: 101.6733 cm^3
• Polarizability: 39.650253 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.5
• LOG S: -2.56
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5