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

• ChemBase ID: 864378
• Molecular Formular: C24H28FN5O3
• Molecular Mass: 453.5092232
• Monoisotopic Mass: 453.217618
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C24H28FN5O3/c1-32-19-5-3-17(4-6-19)24(31)26-11-9-22-27-28-23-10-12-29(13-14-30(22)23)16-18-15-20(33-2)7-8-21(18)25/h3-8,15H,9-14,16H2,1-2H3,(H,26,31)
• InChIKey: OLGIVGUVZBZYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.39487243
• LogD (pH = 7.4): 1.3305074
• Log P: 1.8588524
• Molar Refractivity: 125.0953 cm^3
• Polarizability: 46.54068 Å^3
• Polar Surface Area: 81.51 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: 1.43
• LOG S: -4.49
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6