3-(3-methoxyphenyl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one

• ChemBase ID: 604054
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)CC(OCC1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-25-20-9-5-8-19(16-20)11-13-22(24)23-14-15-26-21(17-23)12-10-18-6-3-2-4-7-18/h2-9,16,21H,10-15,17H2,1H3
• InChIKey: QNUJXWBGUOETOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• IUPAC Traditional name: 3-(3-methoxyphenyl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
• Synonyms: 4-[3-(3-methoxyphenyl)propanoyl]-2-(2-phenylethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8372705
• LogD (pH = 7.4): 3.8372707
• Log P: 3.8372707
• Molar Refractivity: 102.7587 cm^3
• Polarizability: 40.11181 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -4.24
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6