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}furan-2-carboxamide

• ChemBase ID: 399136
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: O=C(c1ccco1)NCCc1nnc2n1CCN(CC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H23N5O3/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/h1-6,13-14H,7-12,15H2,(H,23,28)
• InChIKey: FBDFJFCCQCLYFQ-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}furan-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}furan-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}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.470371
• LogD (pH = 7.4): 0.30389404
• Log P: 1.1708641
• Molar Refractivity: 113.062 cm^3
• Polarizability: 43.063965 Å^3
• Polar Surface Area: 89.33 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: 0.76
• LOG S: -4.47
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 6