2-(1,2-benzoxazol-3-yl)-1-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase ID: 519879
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n12c(nnc1CCN(C(=O)Cc1noc3c1cccc3)CC2)C1OCCC1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C1CCCO1)Cc1noc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18(12-14-13-4-1-2-5-15(13)27-22-14)23-8-7-17-20-21-19(24(17)10-9-23)16-6-3-11-26-16/h1-2,4-5,16H,3,6-12H2
• InChIKey: GHADHLYMQBOACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-1-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-1-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
• Synonyms: 7-(1,2-benzisoxazol-3-ylacetyl)-3-(tetrahydrofuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5952165
• LogD (pH = 7.4): 0.59525543
• Log P: 0.5952559
• Molar Refractivity: 99.297 cm^3
• Polarizability: 38.234665 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.26
• LOG S: -2.97
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3