4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase ID: 415226
• Molecular Formular: C18H20F3NO4
• Molecular Mass: 371.3509096
• Monoisotopic Mass: 371.13444279
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3NO4/c1-12-16(26-8-7-24-12)17(23)22-5-6-25-15(11-22)10-13-3-2-4-14(9-13)18(19,20)21/h2-4,9,15H,5-8,10-11H2,1H3
• InChIKey: YLZZMUVVPIXVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• Synonyms: 4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-[3-(trifluoromethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.923005
• LogD (pH = 7.4): 1.9230053
• Log P: 1.9230053
• Molar Refractivity: 90.2906 cm^3
• Polarizability: 33.360092 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: 3.54
• LOG S: -4.67
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3