N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 336144
• Molecular Formular: C28H27FN4O2
• Molecular Mass: 470.5379832
• Monoisotopic Mass: 470.21180434
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1cc(Cn3nccc3)ccc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H27FN4O2/c29-25-11-3-2-10-24(25)27-20-32(19-23-8-1-4-12-26(23)35-27)16-14-30-28(34)22-9-5-7-21(17-22)18-33-15-6-13-31-33/h1-13,15,17,27H,14,16,18-20H2,(H,30,34)
• InChIKey: SZBUQADMPJBOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1747832
• LogD (pH = 7.4): 4.432979
• Log P: 4.540759
• Molar Refractivity: 145.1742 cm^3
• Polarizability: 50.831875 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.78
• LOG S: -6.73
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7