5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole

• ChemBase ID: 536001
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: C1(C(=O)N2Cc3n(cnc3)CCC2)(ON=C(C1)C)C
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H18N4O2/c1-10-6-13(2,19-15-10)12(18)16-4-3-5-17-9-14-7-11(17)8-16/h7,9H,3-6,8H2,1-2H3
• InChIKey: KUPDRDPGIQVTEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3,5-dimethyl-4H-1,2-oxazole
• Synonyms: 8-[(3,5-dimethyl-4,5-dihydro-5-isoxazolyl)carbonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.64949137
• LogD (pH = 7.4): -0.1992791
• Log P: -0.16670784
• Molar Refractivity: 70.0359 cm^3
• Polarizability: 26.765043 Å^3
• Polar Surface Area: 59.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.51
• LOG S: -1.55
• Polar Surface Area: 59.72 Å^2
• Rotatable Bonds: 1