1-methyl-4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 662042
• Molecular Formular: C18H14F4N2O3
• Molecular Mass: 382.3089728
• Monoisotopic Mass: 382.0940552
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1C(=O)c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C18H14F4N2O3/c1-23-11-6-4-3-5-9(11)18(26)24(8-12(23)25)7-10-13(19)15(21)17(27-2)16(22)14(10)20/h3-6H,7-8H2,1-2H3
• InChIKey: BAXSCJFFJRJMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 1-methyl-4-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 1-methyl-4-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2119532
• LogD (pH = 7.4): 2.2119534
• Log P: 2.2119534
• Molar Refractivity: 88.291 cm^3
• Polarizability: 32.171608 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.32
• LOG S: -3.12
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3