1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase ID: 326843
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1c2c([nH]c1COCC(=O)N1Cc3n(cnc3)CCC1)cccc2C
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)COCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O2/c1-13-4-2-5-15-18(13)21-16(20-15)10-25-11-17(24)22-6-3-7-23-12-19-8-14(23)9-22/h2,4-5,8,12H,3,6-7,9-11H2,1H3,(H,20,21)
• InChIKey: VNIMYWHBFQKCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC Traditional name: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-[(4-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• Synonyms: 8-{[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7018385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13626929
• LogD (pH = 7.4): 0.4437866
• Log P: 0.47837648
• Molar Refractivity: 93.842 cm^3
• Polarizability: 36.871365 Å^3
• Polar Surface Area: 76.04 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: 1.5
• LOG S: -2.96
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4