N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase ID: 816548
• Molecular Formular: C29H30FN3O3
• Molecular Mass: 487.5652032
• Monoisotopic Mass: 487.22712006
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C29H30FN3O3/c30-25-12-6-5-11-24(25)27-19-32(17-22-10-4-7-13-26(22)36-27)15-14-31-28(34)20-33-18-23(16-29(33)35)21-8-2-1-3-9-21/h1-13,23,27H,14-20H2,(H,31,34)
• InChIKey: HNFCHLYAPHJZKG-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}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• Synonyms: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.815359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9371222
• LogD (pH = 7.4): 3.2519705
• Log P: 3.378424
• Molar Refractivity: 136.1498 cm^3
• Polarizability: 52.578094 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.89
• LOG S: -5.02
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7