3-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-inden-2-yl)propanamide

• ChemBase ID: 316512
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: n1c(scc1CCC(=O)NC1Cc2c(C1)cccc2)N
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CCc1csc(n1)N
• InChI: InChI=1S/C15H17N3OS/c16-15-18-12(9-20-15)5-6-14(19)17-13-7-10-3-1-2-4-11(10)8-13/h1-4,9,13H,5-8H2,(H2,16,18)(H,17,19)
• InChIKey: CTEUPNIGVXSQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-inden-2-yl)propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-inden-2-yl)propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydro-1H-inden-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9119992
• LogD (pH = 7.4): 1.9722898
• Log P: 1.9731189
• Molar Refractivity: 79.9912 cm^3
• Polarizability: 30.358433 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.09
• LOG S: -3.68
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4