8-(3-methylfuran-2-carbonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 662937
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)c1c(cco1)C
• Canonical SMILES: Cc1ccoc1C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H15N3O2/c1-10-3-6-18-12(10)13(17)15-4-2-5-16-9-14-7-11(16)8-15/h3,6-7,9H,2,4-5,8H2,1H3
• InChIKey: XORJNDBGLRLTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-methylfuran-2-carbonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-(3-methylfuran-2-carbonyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-(3-methyl-2-furoyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.007926101
• LogD (pH = 7.4): 0.4505543
• Log P: 0.48302135
• Molar Refractivity: 67.5999 cm^3
• Polarizability: 24.873661 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.41
• LOG S: -1.34
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 1