N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase ID: 474682
• Molecular Formular: C26H26FN5O2
• Molecular Mass: 459.5153432
• Monoisotopic Mass: 459.20705332
• SMILES: n1nc2c(n1CCCNC(=O)CN1CC(Oc3c(C1)cccc3)c1c(F)cccc1)cccc2
• Canonical SMILES: O=C(CN1Cc2ccccc2OC(C1)c1ccccc1F)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C26H26FN5O2/c27-21-10-3-2-9-20(21)25-17-31(16-19-8-1-6-13-24(19)34-25)18-26(33)28-14-7-15-32-23-12-5-4-11-22(23)29-30-32/h1-6,8-13,25H,7,14-18H2,(H,28,33)
• InChIKey: NYGSMFCWQCWPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.771942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.863716
• LogD (pH = 7.4): 3.6878438
• Log P: 3.7204983
• Molar Refractivity: 138.5681 cm^3
• Polarizability: 50.011986 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: 4.68
• LOG S: -5.81
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7