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

• ChemBase ID: 836511
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: n12c(nnc1CCN(Cc1c(c3occc3)cccc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccccc1c1ccco1)C)CCc1ccccc1
• InChI: InChI=1S/C28H31N5O2/c1-21(29-27(34)14-13-22-8-3-2-4-9-22)28-31-30-26-15-16-32(17-18-33(26)28)20-23-10-5-6-11-24(23)25-12-7-19-35-25/h2-12,19,21H,13-18,20H2,1H3,(H,29,34)
• InChIKey: NOVZUJCCCVECNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.231422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1820266
• LogD (pH = 7.4): 2.9211524
• Log P: 3.4954505
• Molar Refractivity: 137.9265 cm^3
• Polarizability: 53.539886 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -5.46
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8