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

• ChemBase ID: 356452
• Molecular Formular: C23H25F2N5O3
• Molecular Mass: 457.4731064
• Monoisotopic Mass: 457.19254613
• SMILES: n12c(nnc1CCN(Cc1c(c(OCC)ccc1)O)CC2)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C23H25F2N5O3/c1-2-33-18-8-3-5-15(22(18)31)14-29-10-9-19-27-28-20(30(19)12-11-29)13-26-23(32)21-16(24)6-4-7-17(21)25/h3-8,31H,2,9-14H2,1H3,(H,26,32)
• InChIKey: NSCYSLWYNXFUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,6-difluorobenzamide
• IUPAC Traditional name: N-({7-[(3-ethoxy-2-hydroxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,6-difluorobenzamide
• Synonyms: N-{[7-(3-ethoxy-2-hydroxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,6-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.323443
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8276203
• LogD (pH = 7.4): 0.92089736
• Log P: 1.6181425
• Molar Refractivity: 120.8786 cm^3
• Polarizability: 44.377438 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.68
• LOG S: -4.78
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5