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

• ChemBase ID: 392723
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=C1CN(Cc2noc(n2)C2CCCC2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-21-14-9-5-4-8-13(14)18(24)22(11-16(21)23)10-15-19-17(25-20-15)12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3
• InChIKey: GSAMVAZNFRTSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-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): 1.8891482
• LogD (pH = 7.4): 1.8891482
• Log P: 1.8891482
• Molar Refractivity: 92.1309 cm^3
• Polarizability: 34.157173 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.78
• LOG S: -2.35
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3