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

• ChemBase ID: 324297
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@H]1[C@@H](Cc2c1cccc2)N(C)C
• InChI: InChI=1S/C18H23N3OS/c1-4-7-16-19-14(11-23-16)18(22)20-17-13-9-6-5-8-12(13)10-15(17)21(2)3/h5-6,8-9,11,15,17H,4,7,10H2,1-3H3,(H,20,22)/t15-,17-/m1/s1
• InChIKey: AJGDDHSMOPOYFB-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.764427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5360397
• LogD (pH = 7.4): 2.3071988
• Log P: 3.262915
• Molar Refractivity: 93.8198 cm^3
• Polarizability: 35.98461 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: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.78
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5