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

• ChemBase ID: 506588
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C22H27N5O2S/c1-17-9-14-30-19(17)15-26-11-8-21-25-24-20(27(21)13-12-26)7-10-23-22(28)16-29-18-5-3-2-4-6-18/h2-6,9,14H,7-8,10-13,15-16H2,1H3,(H,23,28)
• InChIKey: KXCPBYTTWDWDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(3-methylthiophen-2-yl)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-[(3-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-phenoxyacetamide
• Synonyms: N-(2-{7-[(3-methyl-2-thienyl)methyl]-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: 14.945863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85054326
• LogD (pH = 7.4): 0.87533975
• Log P: 2.120525
• Molar Refractivity: 119.1752 cm^3
• Polarizability: 44.971317 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -3.9
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8