methyl 4-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-oxobutanoate

• ChemBase ID: 477657
• Molecular Formular: C17H23NO5
• Molecular Mass: 321.36822
• Monoisotopic Mass: 321.15762284
• SMILES: N1(C(=O)CCC(=O)OC)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCC(=O)N1CCOC(C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H23NO5/c1-21-14-5-3-13(4-6-14)11-15-12-18(9-10-23-15)16(19)7-8-17(20)22-2/h3-6,15H,7-12H2,1-2H3
• InChIKey: HJGUCLOVEMNLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-oxobutanoate
• IUPAC Traditional name: methyl 4-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-4-oxobutanoate
• Synonyms: methyl 4-[2-(4-methoxybenzyl)-4-morpholinyl]-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0845503
• LogD (pH = 7.4): 1.0845503
• Log P: 1.0845503
• Molar Refractivity: 84.4972 cm^3
• Polarizability: 33.233963 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -2.21
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5