5-(2H-1,3-benzodioxol-5-ylmethyl)-5-[3-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-oxopropyl]pyrrolidin-2-one

• ChemBase ID: 534786
• Molecular Formular: C24H25ClN2O5
• Molecular Mass: 456.9187
• Monoisotopic Mass: 456.14519959
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(OCO3)cc2)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCOc2c(C1)cc(Cl)cc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25ClN2O5/c25-18-2-4-19-17(12-18)14-27(9-10-30-19)23(29)6-8-24(7-5-22(28)26-24)13-16-1-3-20-21(11-16)32-15-31-20/h1-4,11-12H,5-10,13-15H2,(H,26,28)
• InChIKey: NPOUGMZJQJRPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.45464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6836824
• LogD (pH = 7.4): 2.6836822
• Log P: 2.6836827
• Molar Refractivity: 118.0184 cm^3
• Polarizability: 46.189842 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -2.89
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5