1-{2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 650915
• Molecular Formular: C23H24N2O3S
• Molecular Mass: 408.51326
• Monoisotopic Mass: 408.15076364
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCN2C(=O)CCC2)csc2c1cccc2
• Canonical SMILES: O=C1CCCN1CCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C23H24N2O3S/c26-20-13-16(19-15-29-21-5-2-1-4-18(19)21)12-17-14-24(10-11-28-23(17)20)8-9-25-7-3-6-22(25)27/h1-2,4-5,12-13,15,26H,3,6-11,14H2
• InChIKey: OVJBBNNFDXUBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[7-(1-benzothien-3-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.600588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8847337
• LogD (pH = 7.4): 3.1605253
• Log P: 3.277673
• Molar Refractivity: 114.7377 cm^3
• Polarizability: 46.583862 Å^3
• Polar Surface Area: 53.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -5.86
• Polar Surface Area: 53.01 Å^2