5-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 772055
• Molecular Formular: C17H18F3N3O3
• Molecular Mass: 369.3383296
• Monoisotopic Mass: 369.13002611
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)13-3-1-2-11(6-13)7-14-10-23(4-5-26-14)9-12-8-21-16(25)22-15(12)24/h1-3,6,8,14H,4-5,7,9-10H2,(H2,21,22,24,25)
• InChIKey: HXLJIPUXVLASPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)methyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}methyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.67312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27867275
• LogD (pH = 7.4): 1.5766627
• Log P: 1.7004843
• Molar Refractivity: 87.9139 cm^3
• Polarizability: 32.809715 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.68
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 5