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

• ChemBase ID: 333977
• Molecular Formular: C26H28N6O2
• Molecular Mass: 456.53952
• Monoisotopic Mass: 456.22737417
• SMILES: n12c(nnc1CCN(Cc1c3c(ncc1)cccc3)CC2)C(NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccnc2c1cccc2)C)COc1ccccc1
• InChI: InChI=1S/C26H28N6O2/c1-19(28-25(33)18-34-21-7-3-2-4-8-21)26-30-29-24-12-14-31(15-16-32(24)26)17-20-11-13-27-23-10-6-5-9-22(20)23/h2-11,13,19H,12,14-18H2,1H3,(H,28,33)
• InChIKey: DNPLBUKJZZDPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-N-{1-[7-(quinolin-4-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-(quinolin-4-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-(4-quinolinylmethyl)-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: 12.457095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18413296
• LogD (pH = 7.4): 1.5695568
• Log P: 2.1836283
• Molar Refractivity: 130.9599 cm^3
• Polarizability: 51.16333 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.35
• LOG S: -4.08
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7