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

• ChemBase ID: 372546
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H21N3O3/c1-15-3-5-17(6-4-15)26-13-19-18(7-10-25-19)20(24)22-8-2-9-23-14-21-11-16(23)12-22/h3-7,10-11,14H,2,8-9,12-13H2,1H3
• InChIKey: ZAQZMOFNDDBKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5747259
• LogD (pH = 7.4): 2.0173554
• Log P: 2.0498233
• Molar Refractivity: 98.6757 cm^3
• Polarizability: 36.955765 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -3.32
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 4