3-{2-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 498495
• Molecular Formular: C26H23ClN2O4
• Molecular Mass: 462.92482
• Monoisotopic Mass: 462.13463491
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)OC)OCC2)c2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1NC(=O)c2c1cccc2)c1cccc(c1)Cl
• InChI: InChI=1S/C26H23ClN2O4/c1-32-23-13-17(16-5-4-6-19(27)12-16)11-18-15-29(9-10-33-25(18)23)24(30)14-22-20-7-2-3-8-21(20)26(31)28-22/h2-8,11-13,22H,9-10,14-15H2,1H3,(H,28,31)
• InChIKey: DHEBAYDOUHVYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[7-(3-chlorophenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[7-(3-chlorophenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[7-(3-chlorophenyl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7028377
• LogD (pH = 7.4): 3.7028377
• Log P: 3.7028377
• Molar Refractivity: 126.1685 cm^3
• Polarizability: 49.544365 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.55
• LOG S: -5.96
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3