2-(3-fluorophenyl)-N-({7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide

• ChemBase ID: 547488
• Molecular Formular: C24H28FN5O4
• Molecular Mass: 469.5086232
• Monoisotopic Mass: 469.21253262
• SMILES: n12c(nnc1CCN(Cc1cc(c(c(c1)OC)O)OC)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)Cc2cccc(c2)F)cc(c1O)OC
• InChI: InChI=1S/C24H28FN5O4/c1-33-19-11-17(12-20(34-2)24(19)32)15-29-7-6-21-27-28-22(30(21)9-8-29)14-26-23(31)13-16-4-3-5-18(25)10-16/h3-5,10-12,32H,6-9,13-15H2,1-2H3,(H,26,31)
• InChIKey: CRTDBXKGCMOKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-N-({7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(3-fluorophenyl)-N-({7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• Synonyms: 2-(3-fluorophenyl)-N-{[7-(4-hydroxy-3,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.336214
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9643777
• LogD (pH = 7.4): 0.75774765
• Log P: 1.1043217
• Molar Refractivity: 126.4282 cm^3
• Polarizability: 47.391243 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.28
• LOG S: -3.72
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 6