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

• ChemBase ID: 413504
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C25H31N5O2/c1-19-8-9-21(16-20(19)2)17-29-13-11-24-28-27-23(30(24)15-14-29)10-12-26-25(31)18-32-22-6-4-3-5-7-22/h3-9,16H,10-15,17-18H2,1-2H3,(H,26,31)
• InChIKey: ZQVSBWUEWMCMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(3,4-dimethylphenyl)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-(2-{7-[(3,4-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-{2-[7-(3,4-dimethylbenzyl)-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: 14.9204645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2291249
• LogD (pH = 7.4): 1.9962136
• Log P: 2.7210648
• Molar Refractivity: 127.3265 cm^3
• Polarizability: 48.07463 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: 1.94
• LOG S: -4.6
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8