N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyridine-4-carboxamide

• ChemBase ID: 849852
• Molecular Formular: C23H22FN3O2
• Molecular Mass: 391.4380832
• Monoisotopic Mass: 391.16960518
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1ccncc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccncc1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H22FN3O2/c24-20-7-3-2-6-19(20)22-16-27(15-18-5-1-4-8-21(18)29-22)14-13-26-23(28)17-9-11-25-12-10-17/h1-12,22H,13-16H2,(H,26,28)
• InChIKey: WWAGUYOGBMCRPV-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}pyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyridine-4-carboxamide
• Synonyms: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8753185
• LogD (pH = 7.4): 3.0787015
• Log P: 3.1707532
• Molar Refractivity: 109.5013 cm^3
• Polarizability: 41.776115 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -4.83
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5