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

• ChemBase ID: 490667
• Molecular Formular: C28H28FN5O2
• Molecular Mass: 485.5526232
• Monoisotopic Mass: 485.22270338
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H28FN5O2/c29-23-11-9-22(10-12-23)28(35)30-15-13-26-31-32-27-14-16-33(17-18-34(26)27)20-21-5-4-8-25(19-21)36-24-6-2-1-3-7-24/h1-12,19H,13-18,20H2,(H,30,35)
• InChIKey: QTQQCFWNZVXDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-{7-[(3-phenoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• Synonyms: 4-fluoro-N-{2-[7-(3-phenoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2449741
• LogD (pH = 7.4): 3.0046225
• Log P: 3.674482
• Molar Refractivity: 138.4097 cm^3
• Polarizability: 51.79066 Å^3
• Polar Surface Area: 72.28 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: 3.47
• LOG S: -6.54
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8