3-({1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 616339
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)O)ccc3)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H23N3O3S/c1-3-20-19-21-12(2)16(26-19)17(23)22-8-7-14(11-22)9-13-5-4-6-15(10-13)18(24)25/h4-6,10,14H,3,7-9,11H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: AERNHOFFYVBCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 3-[(1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0500507
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2477174
• LogD (pH = 7.4): -0.41840327
• Log P: 2.6230218
• Molar Refractivity: 102.8943 cm^3
• Polarizability: 37.97363 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.57
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6