benzyl N-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 592934
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(C1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H23N3O3S/c1-2-6-17-21-16(13-26-17)18(23)22-10-9-15(11-22)20-19(24)25-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3,(H,20,24)
• InChIKey: AEYCIMDXYGTIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.900227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8978772
• LogD (pH = 7.4): 2.8978794
• Log P: 2.8978796
• Molar Refractivity: 99.6312 cm^3
• Polarizability: 38.246655 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.63
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7