8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 410004
• Molecular Formular: C16H20ClN3O2
• Molecular Mass: 321.8019
• Monoisotopic Mass: 321.12440458
• SMILES: c12n(cnc2)CCCN(C1)Cc1c(c(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H20ClN3O2/c1-21-14-5-4-12(15(17)16(14)22-2)9-19-6-3-7-20-11-18-8-13(20)10-19/h4-5,8,11H,3,6-7,9-10H2,1-2H3
• InChIKey: PQOJFUOIWCHACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-(2-chloro-3,4-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.28390652
• LogD (pH = 7.4): 1.558108
• Log P: 1.8414598
• Molar Refractivity: 87.5699 cm^3
• Polarizability: 33.597485 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -1.97
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4