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

• ChemBase ID: 405187
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H29N5O2/c33-27(20-34-23-10-2-1-3-11-23)28-15-13-25-29-30-26-14-16-31(17-18-32(25)26)19-22-9-6-8-21-7-4-5-12-24(21)22/h1-12H,13-20H2,(H,28,33)
• InChIKey: LHKKYFJWZBVJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[7-(naphthalen-1-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-{2-[7-(naphthalen-1-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide
• Synonyms: N-{2-[7-(1-naphthylmethyl)-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: 14.963084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23889075
• LogD (pH = 7.4): 2.000596
• Log P: 2.683699
• Molar Refractivity: 133.6943 cm^3
• Polarizability: 52.06601 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: 2.16
• LOG S: -4.65
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8