N-{2-[7-(1-benzofuran-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}oxolane-2-carboxamide

• ChemBase ID: 539280
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: n12c(nnc1CCNC(=O)C1OCCC1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(C1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H27N5O3/c28-22(19-6-3-13-29-19)23-9-7-20-24-25-21-8-10-26(11-12-27(20)21)15-17-14-16-4-1-2-5-18(16)30-17/h1-2,4-5,14,19H,3,6-13,15H2,(H,23,28)
• InChIKey: LJSYKVGLNGICRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(1-benzofuran-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}oxolane-2-carboxamide
• IUPAC Traditional name: N-{2-[7-(1-benzofuran-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}oxolane-2-carboxamide
• Synonyms: N-{2-[7-(1-benzofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.94116
• LogD (pH = 7.4): -0.16689493
• Log P: 0.70007527
• Molar Refractivity: 113.7403 cm^3
• Polarizability: 44.14273 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.28
• LOG S: -3.17
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6