2-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 531862
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H20N2O3S/c1-2-5-16-19-15(11-24-16)17(21)20-9-8-12(10-20)13-6-3-4-7-14(13)18(22)23/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,22,23)
• InChIKey: SJHXKYGVFWPUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8784878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5196791
• LogD (pH = 7.4): -0.07841166
• Log P: 3.1462078
• Molar Refractivity: 92.7986 cm^3
• Polarizability: 34.989723 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.5
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5