3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 599436
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C1(=O)NC(CC(=O)N2CCN(c3c(C)cccc3)CCC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-16-7-2-5-10-20(16)24-11-6-12-25(14-13-24)21(26)15-19-17-8-3-4-9-18(17)22(27)23-19/h2-5,7-10,19H,6,11-15H2,1H3,(H,23,27)
• InChIKey: FAVIRZZNAZNMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3986506
• LogD (pH = 7.4): 2.5237303
• Log P: 2.525583
• Molar Refractivity: 107.1127 cm^3
• Polarizability: 40.13696 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.96
• LOG S: -3.52
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3