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

• ChemBase ID: 429455
• Molecular Formular: C28H28FN5O2
• Molecular Mass: 485.5526232
• Monoisotopic Mass: 485.22270338
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(OCc2ccccc2)cc1)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C28H28FN5O2/c29-24-8-4-7-23(17-24)28(35)30-18-27-32-31-26-13-14-33(15-16-34(26)27)19-21-9-11-25(12-10-21)36-20-22-5-2-1-3-6-22/h1-12,17H,13-16,18-20H2,(H,30,35)
• InChIKey: YWLIUJBPMYHEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168791
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0213923
• LogD (pH = 7.4): 2.787438
• Log P: 3.503984
• Molar Refractivity: 138.5453 cm^3
• Polarizability: 51.72983 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: 3.31
• LOG S: -6.23
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8