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

• ChemBase ID: 842492
• Molecular Formular: C17H19FN4OS
• Molecular Mass: 346.4223632
• Monoisotopic Mass: 346.12636047
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCCc1nc(sc1)N)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H19FN4OS/c1-10-13(12-5-2-6-14(18)16(12)21-10)8-15(23)20-7-3-4-11-9-24-17(19)22-11/h2,5-6,9,21H,3-4,7-8H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: IGFSCHSZFCITKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414929
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2522101
• LogD (pH = 7.4): 2.3136425
• Log P: 2.3144886
• Molar Refractivity: 93.464 cm^3
• Polarizability: 35.8778 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.0
• LOG S: -3.44
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6