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

• ChemBase ID: 791784
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(no1)C
• Canonical SMILES: O=C1CN(Cc2onc(n2)C)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C14H14N4O3/c1-9-15-12(21-16-9)7-18-8-13(19)17(2)11-6-4-3-5-10(11)14(18)20/h3-6H,7-8H2,1-2H3
• InChIKey: HQKKVWYLUDVGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33347273
• LogD (pH = 7.4): 0.33347276
• Log P: 0.33347276
• Molar Refractivity: 75.5297 cm^3
• Polarizability: 27.55577 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.71
• LOG S: -1.99
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2