3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 323919
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: C1(=O)NC(CC(=O)N2CCN(Cc3sccc3)CCC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H23N3O2S/c24-19(13-18-16-6-1-2-7-17(16)20(25)21-18)23-9-4-8-22(10-11-23)14-15-5-3-12-26-15/h1-3,5-7,12,18H,4,8-11,13-14H2,(H,21,25)
• InChIKey: WUPWHOUKXICCLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6947035
• LogD (pH = 7.4): 1.067771
• Log P: 1.7583959
• Molar Refractivity: 103.0755 cm^3
• Polarizability: 39.25858 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -3.0
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4