4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 460827
• Molecular Formular: C19H19FN2O4
• Molecular Mass: 358.3635632
• Monoisotopic Mass: 358.13288532
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(cc(c(c1)OC)OC)F
• Canonical SMILES: COc1cc(CN2CC(=O)N(c3c(C2=O)cccc3)C)c(cc1OC)F
• InChI: InChI=1S/C19H19FN2O4/c1-21-15-7-5-4-6-13(15)19(24)22(11-18(21)23)10-12-8-16(25-2)17(26-3)9-14(12)20/h4-9H,10-11H2,1-3H3
• InChIKey: VPHOJMJNDNOMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 4-(2-fluoro-4,5-dimethoxybenzyl)-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6261762
• LogD (pH = 7.4): 1.6261762
• Log P: 1.6261762
• Molar Refractivity: 94.105 cm^3
• Polarizability: 35.35112 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.08
• LOG S: -2.73
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4