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

• ChemBase ID: 437560
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: n12c(nnc1CCN(Cc1sccc1)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cccs1)C)COc1ccccc1
• InChI: InChI=1S/C21H25N5O2S/c1-16(22-20(27)15-28-17-6-3-2-4-7-17)21-24-23-19-9-10-25(11-12-26(19)21)14-18-8-5-13-29-18/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,27)
• InChIKey: KZFFMHZOOIZVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-N-{1-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide
• IUPAC Traditional name: 2-phenoxy-N-{1-[7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide
• Synonyms: 2-phenoxy-N-{1-[7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.320666
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6449313
• LogD (pH = 7.4): 1.1282427
• Log P: 1.938855
• Molar Refractivity: 113.9285 cm^3
• Polarizability: 43.215206 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: 1.34
• LOG S: -3.49
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7