N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 386874
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(nc(sc1)CCC)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H23N3OS/c1-2-6-17-20-15(13-23-17)18(22)19-10-5-11-21-12-9-14-7-3-4-8-16(14)21/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,22)
• InChIKey: LYIFWGXHTZUCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.617962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3122928
• LogD (pH = 7.4): 3.3692112
• Log P: 3.3699875
• Molar Refractivity: 95.2307 cm^3
• Polarizability: 35.529675 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -4.24
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7