3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase ID: 730693
• Molecular Formular: C18H20FN5OS
• Molecular Mass: 373.4477032
• Monoisotopic Mass: 373.13725951
• SMILES: c1(nc(cs1)CNC(=O)CCc1nc2c([nH]1)ccc(c2)F)N1CCCC1
• Canonical SMILES: O=C(NCc1csc(n1)N1CCCC1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H20FN5OS/c19-12-3-4-14-15(9-12)23-16(22-14)5-6-17(25)20-10-13-11-26-18(21-13)24-7-1-2-8-24/h3-4,9,11H,1-2,5-8,10H2,(H,20,25)(H,22,23)
• InChIKey: OTGXKSNANXASQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.899844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.192136
• LogD (pH = 7.4): 2.425613
• Log P: 2.429696
• Molar Refractivity: 97.9795 cm^3
• Polarizability: 38.03851 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -2.81
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6