2-[2-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 437298
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2c(OCC1)ccc(c2)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C27H31N3O5/c1-34-18-20-5-4-10-28(15-20)14-19-8-9-24-21(13-19)16-29(11-12-35-24)25(31)17-30-26(32)22-6-2-3-7-23(22)27(30)33/h2-3,6-9,13,20H,4-5,10-12,14-18H2,1H3
• InChIKey: JIISJKDBLKCIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(7-{[3-(methoxymethyl)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]isoindole-1,3-dione
• Synonyms: 2-{2-[7-{[3-(methoxymethyl)-1-piperidinyl]methyl}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.086618
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3176919
• LogD (pH = 7.4): 0.31536728
• Log P: 1.8355092
• Molar Refractivity: 132.7559 cm^3
• Polarizability: 50.32125 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.49
• LOG S: -3.03
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 5