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

• ChemBase ID: 572661
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCn3c(CC1)nnc3CCNC(=O)COc1ccccc1)cccc2
• InChI: InChI=1S/C28H31N5O3/c1-35-25-12-11-21-7-5-6-10-23(21)24(25)19-32-16-14-27-31-30-26(33(27)18-17-32)13-15-29-28(34)20-36-22-8-3-2-4-9-22/h2-12H,13-20H2,1H3,(H,29,34)
• InChIKey: QJEDYEUXWZORND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{7-[(2-methoxynaphthalen-1-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-[(2-methoxynaphthalen-1-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-[(2-methoxy-1-naphthyl)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: 14.884024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2524443
• LogD (pH = 7.4): 1.5142628
• Log P: 2.5260277
• Molar Refractivity: 140.1575 cm^3
• Polarizability: 54.56976 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.08
• LOG S: -4.56
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8