N-[2-(propan-2-yloxy)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 739567
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1NC(=O)N1CCCC1c1nccs1)C
• InChI: InChI=1S/C17H21N3O2S/c1-12(2)22-15-8-4-3-6-13(15)19-17(21)20-10-5-7-14(20)16-18-9-11-23-16/h3-4,6,8-9,11-12,14H,5,7,10H2,1-2H3,(H,19,21)
• InChIKey: RQPRJDKYSKHVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propan-2-yloxy)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-isopropoxyphenyl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(2-isopropoxyphenyl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0144958
• LogD (pH = 7.4): 3.014643
• Log P: 3.0146606
• Molar Refractivity: 91.456 cm^3
• Polarizability: 34.726025 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -3.82
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4