N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 482293
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: c1(=O)n(c2c(o1)ccc(NC(=O)N1C(c3nccs3)CCC1)c2)C
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C16H16N4O3S/c1-19-12-9-10(4-5-13(12)23-16(19)22)18-15(21)20-7-2-3-11(20)14-17-6-8-24-14/h4-6,8-9,11H,2-3,7H2,1H3,(H,18,21)
• InChIKey: LPKZLXUPVZDQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.339647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6212311
• LogD (pH = 7.4): 1.6213932
• Log P: 1.6213957
• Molar Refractivity: 89.1475 cm^3
• Polarizability: 33.423706 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.66
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 2