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

• ChemBase ID: 370305
• Molecular Formular: C24H29N5O3
• Molecular Mass: 435.51876
• Monoisotopic Mass: 435.22703981
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)COc1ccccc1
• InChI: InChI=1S/C24H29N5O3/c1-31-20-9-7-19(8-10-20)17-28-14-12-23-27-26-22(29(23)16-15-28)11-13-25-24(30)18-32-21-5-3-2-4-6-21/h2-10H,11-18H2,1H3,(H,25,30)
• InChIKey: WCBNCIGVAQCJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.41
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 1
• Log P: 0.91

JChem

• Molar Refractivity: 123.7073 cm^3
• Polarizability: 47.06725 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.889149
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.95131403
• LogD (pH = 7.4): 0.815364
• Log P: 1.5365509