N-(1-{7-[(2-hydroxy-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: 426516
• Molecular Formular: C24H29N5O4
• Molecular Mass: 451.51816
• Monoisotopic Mass: 451.22195443
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)O)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCc2n(CC1)c(nn2)C(NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C24H29N5O4/c1-17(25-23(31)16-33-19-6-4-3-5-7-19)24-27-26-22-10-11-28(12-13-29(22)24)15-18-8-9-20(32-2)14-21(18)30/h3-9,14,17,30H,10-13,15-16H2,1-2H3,(H,25,31)
• InChIKey: XMAAEGHWVIRMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

JChem

• Acid pKa: 8.019086
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1779135
• LogD (pH = 7.4): 0.5462985
• Log P: 0.9492154
• Molar Refractivity: 125.4827 cm^3
• Polarizability: 47.68508 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.84
• LOG S: -3.09
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 7