4-(2-methylpropyl)-1-[2-(2,3,4-trifluorophenyl)acetyl]-1,4-diazepan-5-one

• ChemBase ID: 410155
• Molecular Formular: C17H21F3N2O2
• Molecular Mass: 342.3560496
• Monoisotopic Mass: 342.15551258
• SMILES: N1(C(=O)CCN(C(=O)Cc2c(c(c(cc2)F)F)F)CC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)C(=O)Cc1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C17H21F3N2O2/c1-11(2)10-22-8-7-21(6-5-14(22)23)15(24)9-12-3-4-13(18)17(20)16(12)19/h3-4,11H,5-10H2,1-2H3
• InChIKey: JJWWMKUJBYTIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)-1-[2-(2,3,4-trifluorophenyl)acetyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(2-methylpropyl)-1-[2-(2,3,4-trifluorophenyl)acetyl]-1,4-diazepan-5-one
• Synonyms: 4-isobutyl-1-[(2,3,4-trifluorophenyl)acetyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1076932
• LogD (pH = 7.4): 2.1076932
• Log P: 2.1076932
• Molar Refractivity: 83.8052 cm^3
• Polarizability: 31.452599 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.74
• LOG S: -2.6
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3