5-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 325598
• Molecular Formular: C24H27ClN2O4
• Molecular Mass: 442.93518
• Monoisotopic Mass: 442.16593503
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(OC)ccc2)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N2CCOc3c(C2)cc(Cl)cc3)CCC(=O)N1
• InChI: InChI=1S/C24H27ClN2O4/c1-30-20-4-2-3-17(13-20)15-24(9-7-22(28)26-24)10-8-23(29)27-11-12-31-21-6-5-19(25)14-18(21)16-27/h2-6,13-14H,7-12,15-16H2,1H3,(H,26,28)
• InChIKey: RRPQVJNABXTFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[3-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-[3-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-oxopropyl]-5-(3-methoxybenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.671488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9027777
• LogD (pH = 7.4): 2.9027777
• Log P: 2.902778
• Molar Refractivity: 118.7147 cm^3
• Polarizability: 46.2081 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -3.3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5