N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 526274
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(N2C[C@H]([C@@H](C2)CCC)NC(=O)C)nc2c(o1)cccc2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H21N3O2/c1-3-6-12-9-19(10-14(12)17-11(2)20)16-18-13-7-4-5-8-15(13)21-16/h4-5,7-8,12,14H,3,6,9-10H2,1-2H3,(H,17,20)/t12-,14-/m1/s1
• InChIKey: AYCSMLQBPKIENN-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1,3-benzoxazol-2-yl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4506814
• LogD (pH = 7.4): 2.4506848
• Log P: 2.4506848
• Molar Refractivity: 80.2036 cm^3
• Polarizability: 32.010048 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.42
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4