N-(cyclohex-1-en-1-ylmethyl)-2-[3-(1H-imidazol-1-yl)propyl]-1-oxo-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase ID: 458749
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCC1=CCCCC1)c2)CCCn1cncc1
• Canonical SMILES: O=C(c1ccc2c(c1)CN(C2=O)CCCn1cncc1)NCC1=CCCCC1
• InChI: InChI=1S/C22H26N4O2/c27-21(24-14-17-5-2-1-3-6-17)18-7-8-20-19(13-18)15-26(22(20)28)11-4-10-25-12-9-23-16-25/h5,7-9,12-13,16H,1-4,6,10-11,14-15H2,(H,24,27)
• InChIKey: FCZYGWBSNMNXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-2-[3-(1H-imidazol-1-yl)propyl]-1-oxo-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-2-[3-(imidazol-1-yl)propyl]-1-oxo-3H-isoindole-5-carboxamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-2-[3-(1H-imidazol-1-yl)propyl]-1-oxoisoindoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3174899
• LogD (pH = 7.4): 1.7816608
• Log P: 1.8503261
• Molar Refractivity: 110.7834 cm^3
• Polarizability: 40.955414 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.52
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7