1-methyl-4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 629857
• Molecular Formular: C19H17N3O3S
• Molecular Mass: 367.42158
• Monoisotopic Mass: 367.09906242
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(oc1C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CC(=O)N(c2c(C1=O)cccc2)C)c1cccs1
• InChI: InChI=1S/C19H17N3O3S/c1-12-14(20-18(25-12)16-8-5-9-26-16)10-22-11-17(23)21(2)15-7-4-3-6-13(15)19(22)24/h3-9H,10-11H2,1-2H3
• InChIKey: IXYOEADYCPMELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8236586
• LogD (pH = 7.4): 1.8236597
• Log P: 1.8236597
• Molar Refractivity: 108.2906 cm^3
• Polarizability: 37.314323 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.37
• LOG S: -3.05
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3