2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase ID: 352480
• Molecular Formular: C18H20FN3OS
• Molecular Mass: 345.4343032
• Monoisotopic Mass: 345.1311115
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCCc1c(ncs1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCCc1scnc1C
• InChI: InChI=1S/C18H20FN3OS/c1-11-14(13-5-3-6-15(19)18(13)22-11)9-17(23)20-8-4-7-16-12(2)21-10-24-16/h3,5-6,10,22H,4,7-9H2,1-2H3,(H,20,23)
• InChIKey: VNJZVDJJJBUFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC Traditional name: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• Synonyms: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423781
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.848722
• LogD (pH = 7.4): 2.8490539
• Log P: 2.8490582
• Molar Refractivity: 94.2437 cm^3
• Polarizability: 36.49238 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.28
• LOG S: -3.67
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6