2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 852871
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: c1(nc(cs1)CNC(=O)CC1c2c(CC1)cccc2)N1CCCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H23N3OS/c23-18(11-15-8-7-14-5-1-2-6-17(14)15)20-12-16-13-24-19(21-16)22-9-3-4-10-22/h1-2,5-6,13,15H,3-4,7-12H2,(H,20,23)
• InChIKey: QXBAHNBGPNOYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.33603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4714613
• LogD (pH = 7.4): 3.4718351
• Log P: 3.47184
• Molar Refractivity: 97.2148 cm^3
• Polarizability: 36.914375 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.96
• LOG S: -3.36
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5