1-(2-methylpropyl)-4-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}pyrrolidin-2-one

• ChemBase ID: 549343
• Molecular Formular: C29H38N4O3
• Molecular Mass: 490.63702
• Monoisotopic Mass: 490.2943911
• SMILES: C1(C(=O)N2Cc3c(OCC2)ccc(c3)CN2CCN(CC2)c2ccccc2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCOc2c(C1)cc(cc2)CN1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C29H38N4O3/c1-22(2)18-33-21-25(17-28(33)34)29(35)32-14-15-36-27-9-8-23(16-24(27)20-32)19-30-10-12-31(13-11-30)26-6-4-3-5-7-26/h3-9,16,22,25H,10-15,17-21H2,1-2H3
• InChIKey: MHWNFYNVIJRPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-{7-[(4-phenylpiperazin-1-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-4-{7-[(4-phenylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl}pyrrolidin-2-one
• Synonyms: 1-isobutyl-4-{[7-[(4-phenyl-1-piperazinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.82572395
• LogD (pH = 7.4): 2.523524
• Log P: 2.9823449
• Molar Refractivity: 142.7984 cm^3
• Polarizability: 54.795834 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.45
• LOG S: -2.66
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4