4-(1-benzoxepine-4-carbonyl)-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase ID: 862708
• Molecular Formular: C23H23NO4
• Molecular Mass: 377.43302
• Monoisotopic Mass: 377.16270822
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(OC)ccc1)C1=Cc2c(OC=C1)cccc2
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C23H23NO4/c1-26-20-7-4-5-17(13-20)14-21-16-24(10-12-27-21)23(25)19-9-11-28-22-8-3-2-6-18(22)15-19/h2-9,11,13,15,21H,10,12,14,16H2,1H3
• InChIKey: ZPNFBAFAFKYXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzoxepine-4-carbonyl)-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC Traditional name: 4-(1-benzoxepine-4-carbonyl)-2-[(3-methoxyphenyl)methyl]morpholine
• Synonyms: 4-(1-benzoxepin-4-ylcarbonyl)-2-(3-methoxybenzyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2495496
• LogD (pH = 7.4): 3.2495508
• Log P: 3.2495508
• Molar Refractivity: 108.4328 cm^3
• Polarizability: 41.55994 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.25
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4