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

• ChemBase ID: 591074
• Molecular Formular: C25H27N5O2S
• Molecular Mass: 461.57918
• Monoisotopic Mass: 461.18854613
• SMILES: n12c(nnc1CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)C)COc1ccccc1
• InChI: InChI=1S/C25H27N5O2S/c1-18(26-24(31)17-32-20-8-3-2-4-9-20)25-28-27-23-11-12-29(13-14-30(23)25)16-21-15-19-7-5-6-10-22(19)33-21/h2-10,15,18H,11-14,16-17H2,1H3,(H,26,31)
• InChIKey: URZXAHOUMQALDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(1-benzothiophen-2-ylmethyl)-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-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• Synonyms: N-{1-[7-(1-benzothien-2-ylmethyl)-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: 12.490943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1781111
• LogD (pH = 7.4): 1.9332126
• Log P: 3.034438
• Molar Refractivity: 130.1628 cm^3
• Polarizability: 50.709534 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.72
• LOG S: -4.76
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7