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

• ChemBase ID: 511069
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCc1nccs1)c2)CCCn1cncc1
• Canonical SMILES: O=C1N(CCCn2cncc2)Cc2c1ccc(c2)C(=O)NCc1nccs1
• InChI: InChI=1S/C19H19N5O2S/c25-18(22-11-17-21-5-9-27-17)14-2-3-16-15(10-14)12-24(19(16)26)7-1-6-23-8-4-20-13-23/h2-5,8-10,13H,1,6-7,11-12H2,(H,22,25)
• InChIKey: DWFYPUYWJDERPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.949471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.012931178
• LogD (pH = 7.4): 0.45143312
• Log P: 0.5201009
• Molar Refractivity: 103.4134 cm^3
• Polarizability: 38.297882 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.31
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7