4-cyclopropanecarbonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 691575
• Molecular Formular: C17H19F4N3O2
• Molecular Mass: 373.3452728
• Monoisotopic Mass: 373.14133974
• SMILES: C(=O)(N1CCN(C(=O)C2CC2)CCC1)Nc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CC1)Nc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C17H19F4N3O2/c18-14-10-12(4-5-13(14)17(19,20)21)22-16(26)24-7-1-6-23(8-9-24)15(25)11-2-3-11/h4-5,10-11H,1-3,6-9H2,(H,22,26)
• InChIKey: ZYNQUIBCLMSSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropanecarbonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-cyclopropanecarbonyl-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-(cyclopropylcarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.830375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2590828
• LogD (pH = 7.4): 2.2590816
• Log P: 2.259083
• Molar Refractivity: 88.1671 cm^3
• Polarizability: 31.831753 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -3.96
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3