1-methyl-4-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 649602
• Molecular Formular: C19H17F3N2O2
• Molecular Mass: 362.3456896
• Monoisotopic Mass: 362.12421245
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1cc(C(F)(F)F)ccc1C
• Canonical SMILES: Cc1ccc(cc1CN1CC(=O)N(c2c(C1=O)cccc2)C)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O2/c1-12-7-8-14(19(20,21)22)9-13(12)10-24-11-17(25)23(2)16-6-4-3-5-15(16)18(24)26/h3-9H,10-11H2,1-2H3
• InChIKey: ZBMMTMBRKPBPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 1-methyl-4-{[2-methyl-5-(trifluoromethyl)phenyl]methyl}-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 1-methyl-4-[2-methyl-5-(trifluoromethyl)benzyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1900866
• LogD (pH = 7.4): 3.1900866
• Log P: 3.1900866
• Molar Refractivity: 91.9771 cm^3
• Polarizability: 33.432865 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.2
• LOG S: -3.72
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3