1-[4-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoethoxy)phenyl]propan-1-one

• ChemBase ID: 721395
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12n(cnc2)CCCN(C(=O)COc2ccc(C(=O)CC)cc2)C1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H21N3O3/c1-2-17(22)14-4-6-16(7-5-14)24-12-18(23)20-8-3-9-21-13-19-10-15(21)11-20/h4-7,10,13H,2-3,8-9,11-12H2,1H3
• InChIKey: VKRYMQIDWCICTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoethoxy)phenyl]propan-1-one
• IUPAC Traditional name: 1-[4-(2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoethoxy)phenyl]propan-1-one
• Synonyms: 1-{4-[2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-2-oxoethoxy]phenyl}propan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.361147
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3551496
• LogD (pH = 7.4): 0.7977917
• Log P: 0.8302658
• Molar Refractivity: 90.4891 cm^3
• Polarizability: 34.52671 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -2.26
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5