1-(furan-3-carbonyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase ID: 462689
• Molecular Formular: C15H15F3N4O2
• Molecular Mass: 340.3004096
• Monoisotopic Mass: 340.1147104
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: O=C(c1cocc1)N1CCCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N4O2/c16-15(17,18)12-2-4-19-14(20-12)22-6-1-5-21(7-8-22)13(23)11-3-9-24-10-11/h2-4,9-10H,1,5-8H2
• InChIKey: JJTDJAZGDBIGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• Synonyms: 1-(3-furoyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2281678
• LogD (pH = 7.4): 2.2286515
• Log P: 2.2286577
• Molar Refractivity: 81.0692 cm^3
• Polarizability: 28.780891 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.45
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3