2-(morpholin-4-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-oxazepane

• ChemBase ID: 565598
• Molecular Formular: C17H25F3N4O2
• Molecular Mass: 374.4012096
• Monoisotopic Mass: 374.19296072
• SMILES: c1(N2CC(OCCC2)CN2CCOCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCCOC(C1)CN1CCOCC1)(F)F
• InChI: InChI=1S/C17H25F3N4O2/c18-17(19,20)4-2-14-3-5-21-16(22-14)24-6-1-9-26-15(13-24)12-23-7-10-25-11-8-23/h3,5,15H,1-2,4,6-13H2
• InChIKey: CGQNSOVYYYTTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-oxazepane
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-oxazepane
• Synonyms: 2-(morpholin-4-ylmethyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1443787
• LogD (pH = 7.4): 1.9720776
• Log P: 2.004572
• Molar Refractivity: 92.4033 cm^3
• Polarizability: 34.337612 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -2.28
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5