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

• ChemBase ID: 447178
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(cc(c3)c3cc(OC)ccc3)OC)OCC2)c2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CC1NC(=O)c2c1cccc2)c1cccc(c1)OC
• InChI: InChI=1S/C27H26N2O5/c1-32-20-7-5-6-17(13-20)18-12-19-16-29(10-11-34-26(19)24(14-18)33-2)25(30)15-23-21-8-3-4-9-22(21)27(31)28-23/h3-9,12-14,23H,10-11,15-16H2,1-2H3,(H,28,31)
• InChIKey: GOGMKLDHTJDAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.241418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9411218
• LogD (pH = 7.4): 2.9411218
• Log P: 2.9411218
• Molar Refractivity: 127.8269 cm^3
• Polarizability: 50.198822 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: 3.76
• LOG S: -4.96
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 3