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}cyclobutanecarboxamide

• ChemBase ID: 427188
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H27N5O2/c28-22(16-5-3-6-16)23-10-8-20-24-25-21-9-11-26(12-13-27(20)21)15-18-14-17-4-1-2-7-19(17)29-18/h1-2,4,7,14,16H,3,5-6,8-13,15H2,(H,23,28)
• InChIKey: ZWBSDOHAYVAJDH-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}cyclobutanecarboxamide
• 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}cyclobutanecarboxamide
• 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}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1604275
• LogD (pH = 7.4): 0.6138378
• Log P: 1.480808
• Molar Refractivity: 112.0008 cm^3
• Polarizability: 43.445663 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.56
• LOG S: -4.04
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6