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

• ChemBase ID: 839817
• Molecular Formular: C22H27N5O3
• Molecular Mass: 409.48148
• Monoisotopic Mass: 409.21138975
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(Cc1c(OCC)cccc1)CC2
• Canonical SMILES: CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1
• InChI: InChI=1S/C22H27N5O3/c1-2-30-19-6-4-3-5-17(19)15-26-11-8-21-25-24-20(27(21)13-12-26)7-10-23-22(28)18-9-14-29-16-18/h3-6,9,14,16H,2,7-8,10-13,15H2,1H3,(H,23,28)
• InChIKey: KZQDGUOARSETHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2-ethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide
• IUPAC Traditional name: N-(2-{7-[(2-ethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-3-carboxamide
• Synonyms: N-{2-[7-(2-ethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86046916
• LogD (pH = 7.4): 0.8589988
• Log P: 1.3708752
• Molar Refractivity: 115.6777 cm^3
• Polarizability: 43.058685 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.65
• LOG S: -3.77
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6