8-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 595046
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)Cc2n(cnc2)CCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H21N3O2/c1-14(2)12-23-17-6-3-5-15(9-17)18(22)20-7-4-8-21-13-19-10-16(21)11-20/h3,5-6,9-10,13H,1,4,7-8,11-12H2,2H3
• InChIKey: CPOONVDTHXQEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-{3-[(2-methyl-2-propen-1-yl)oxy]benzoyl}-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): 1.2511957
• LogD (pH = 7.4): 1.6938254
• Log P: 1.7262932
• Molar Refractivity: 90.0757 cm^3
• Polarizability: 34.00138 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.1
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4