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

• ChemBase ID: 341428
• Molecular Formular: C14H15Cl2N3O
• Molecular Mass: 312.1944
• Monoisotopic Mass: 311.05921748
• SMILES: c12n(cnc2)CCCN(Cc2c(c(cc(c2)Cl)Cl)O)C1
• Canonical SMILES: Clc1cc(CN2CCCn3c(C2)cnc3)c(c(c1)Cl)O
• InChI: InChI=1S/C14H15Cl2N3O/c15-11-4-10(14(20)13(16)5-11)7-18-2-1-3-19-9-17-6-12(19)8-18/h4-6,9,20H,1-3,7-8H2
• InChIKey: OBHVOVVIQOATJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.3201265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2473581
• LogD (pH = 7.4): 1.5253723
• Log P: 1.6705182
• Molar Refractivity: 81.4292 cm^3
• Polarizability: 31.047518 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -1.55
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 2