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

• ChemBase ID: 855833
• Molecular Formular: C24H27FN4O2
• Molecular Mass: 422.4951832
• Monoisotopic Mass: 422.21180434
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCCCn1nccc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCN1Cc2ccccc2OC(C1)c1ccccc1F)NCCCn1cccn1
• InChI: InChI=1S/C24H27FN4O2/c25-21-9-3-2-8-20(21)23-18-28(17-19-7-1-4-10-22(19)31-23)16-11-24(30)26-12-5-14-29-15-6-13-27-29/h1-4,6-10,13,15,23H,5,11-12,14,16-18H2,(H,26,30)
• InChIKey: HBUSOKPCXOUCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5132513
• LogD (pH = 7.4): 2.271448
• Log P: 2.9336586
• Molar Refractivity: 128.9548 cm^3
• Polarizability: 45.227158 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.92
• LOG S: -5.02
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8