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

• ChemBase ID: 321760
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)O)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)O)C)COc1ccccc1
• InChI: InChI=1S/C23H27N5O3/c1-17(24-22(30)16-31-20-5-3-2-4-6-20)23-26-25-21-11-12-27(13-14-28(21)23)15-18-7-9-19(29)10-8-18/h2-10,17,29H,11-16H2,1H3,(H,24,30)
• InChIKey: MZTUUUQFQXUXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503395
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7098825
• LogD (pH = 7.4): 1.0463257
• Log P: 1.5617388
• Molar Refractivity: 119.0195 cm^3
• Polarizability: 45.155575 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: 0.8
• LOG S: -3.33
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 7