2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 544975
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c12c(C(=O)N(C2)CCc2ncn(c2)C)cccc1C(=O)N1CCSCC1
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)N1CCSCC1
• InChI: InChI=1S/C19H22N4O2S/c1-21-11-14(20-13-21)5-6-23-12-17-15(3-2-4-16(17)19(23)25)18(24)22-7-9-26-10-8-22/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: JZTMRNRXFGZCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-[2-(1-methylimidazol-4-yl)ethyl]-4-(thiomorpholine-4-carbonyl)-3H-isoindol-1-one
• Synonyms: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-4-(thiomorpholin-4-ylcarbonyl)isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.902076
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.108080454
• LogD (pH = 7.4): 0.7921612
• Log P: 0.8297805
• Molar Refractivity: 104.3576 cm^3
• Polarizability: 38.66966 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -1.21
• LOG S: -2.18
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4