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

• ChemBase ID: 728898
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: n12c(nnc1CCN(Cc1c(ccs1)C)CC2)CNC(=O)COc1ccccc1
• Canonical SMILES: O=C(COc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C21H25N5O2S/c1-16-8-12-29-18(16)14-25-9-7-19-23-24-20(26(19)11-10-25)13-22-21(27)15-28-17-5-3-2-4-6-17/h2-6,8,12H,7,9-11,13-15H2,1H3,(H,22,27)
• InChIKey: XNTJUOBCFKDZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.497164
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.059864
• LogD (pH = 7.4): 0.6745817
• Log P: 1.8835121
• Molar Refractivity: 114.4758 cm^3
• Polarizability: 43.133183 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: 1.48
• LOG S: -3.29
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7