N-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-5-methylfuran-2-carboxamide

• ChemBase ID: 431931
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)c1c(NC(=O)c2oc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccccc1C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H20N4O3/c1-14-7-8-18(27-14)19(25)22-17-6-3-2-5-16(17)20(26)23-9-4-10-24-13-21-11-15(24)12-23/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H,22,25)
• InChIKey: MKBGGQCDFDAAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-5-methylfuran-2-carboxamide
• IUPAC Traditional name: N-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-5-methylfuran-2-carboxamide
• Synonyms: N-[2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)phenyl]-5-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.687867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4359484
• LogD (pH = 7.4): 1.8785571
• Log P: 1.9110461
• Molar Refractivity: 103.2419 cm^3
• Polarizability: 37.478455 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.33
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 3