1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-phenylpentan-1-one

• ChemBase ID: 754905
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c12n(cnc2)CCCN(C1)C(=O)CCCCc1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)CCCCc1ccccc1
• InChI: InChI=1S/C18H23N3O/c22-18(10-5-4-9-16-7-2-1-3-8-16)20-11-6-12-21-15-19-13-17(21)14-20/h1-3,7-8,13,15H,4-6,9-12,14H2
• InChIKey: RKVKQHZTAKGWLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-phenylpentan-1-one
• IUPAC Traditional name: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-5-phenylpentan-1-one
• Synonyms: 8-(5-phenylpentanoyl)-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): 1.7481058
• LogD (pH = 7.4): 2.1907496
• Log P: 2.2232246
• Molar Refractivity: 88.0222 cm^3
• Polarizability: 33.71201 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.36
• LOG S: -3.38
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5