(2R)-N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 584382
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1cc2oc(nc2cc1)SCC
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)NC(=O)N1CCC[C@@H]1CO
• InChI: InChI=1S/C15H19N3O3S/c1-2-22-15-17-12-6-5-10(8-13(12)21-15)16-14(20)18-7-3-4-11(18)9-19/h5-6,8,11,19H,2-4,7,9H2,1H3,(H,16,20)/t11-/m1/s1
• InChIKey: PBJJVNHEPVWRLC-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2R)-N-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2R)-N-[2-(ethylthio)-1,3-benzoxazol-6-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.758505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0123417
• LogD (pH = 7.4): 2.0123403
• Log P: 2.012342
• Molar Refractivity: 86.5897 cm^3
• Polarizability: 33.870796 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.8
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 4