5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,1,3-benzoxadiazole

• ChemBase ID: 422522
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: c12c(non1)ccc(c2)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: o1nc2c(n1)cc(cc2)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C14H15N5O/c1-4-18(9-12-7-15-10-19(12)5-1)8-11-2-3-13-14(6-11)17-20-16-13/h2-3,6-7,10H,1,4-5,8-9H2
• InChIKey: KEIOVMKZRNKLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2,1,3-benzoxadiazole
• Synonyms: 8-(2,1,3-benzoxadiazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.411106
• LogD (pH = 7.4): 0.515733
• Log P: 0.90278035
• Molar Refractivity: 75.9155 cm^3
• Polarizability: 29.295301 Å^3
• Polar Surface Area: 59.98 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 0.64
• LOG S: -0.7
• Polar Surface Area: 59.98 Å^2