2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}naphthalen-1-ol

• ChemBase ID: 756557
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c(c2c(cc1)cccc2)O
• Canonical SMILES: O=C(c1ccc2c(c1O)cccc2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H17N3O2/c22-17-15-5-2-1-4-13(15)6-7-16(17)18(23)20-8-3-9-21-12-19-10-14(21)11-20/h1-2,4-7,10,12,22H,3,8-9,11H2
• InChIKey: SQPKJZCAGVARFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}naphthalen-1-ol
• IUPAC Traditional name: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}naphthalen-1-ol
• Synonyms: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-1-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.802156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7679279
• LogD (pH = 7.4): 2.0637987
• Log P: 2.104999
• Molar Refractivity: 88.5989 cm^3
• Polarizability: 34.31567 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -1.9
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1