2-ethoxy-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenol

• ChemBase ID: 709029
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c12n(cnc2)CCCN(C1)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H21N3O2/c1-2-21-16-8-13(4-5-15(16)20)10-18-6-3-7-19-12-17-9-14(19)11-18/h4-5,8-9,12,20H,2-3,6-7,10-11H2,1H3
• InChIKey: DKIJKMZNKYWOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenol
• IUPAC Traditional name: 2-ethoxy-4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenol
• Synonyms: 4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-2-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.917826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8422476
• LogD (pH = 7.4): 1.0738034
• Log P: 1.448329
• Molar Refractivity: 83.0314 cm^3
• Polarizability: 31.618212 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -0.85
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4