1-{4-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase ID: 379503
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)Cc2c(OCC1)ccc(c2)CN1CCOCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)CN1CCOCC1)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C25H29N3O4/c29-24-2-1-9-28(24)22-6-4-20(5-7-22)25(30)27-12-15-32-23-8-3-19(16-21(23)18-27)17-26-10-13-31-14-11-26/h3-8,16H,1-2,9-15,17-18H2
• InChIKey: WBSLASMCRIPCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl}pyrrolidin-2-one
• Synonyms: 1-(4-{[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}phenyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.687131
• LogD (pH = 7.4): 1.6678073
• Log P: 1.7181909
• Molar Refractivity: 122.528 cm^3
• Polarizability: 46.754967 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.76
• LOG S: -2.15
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4