1-benzyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-amine

• ChemBase ID: 625559
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: n1oc(cc1CCC)CNC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCCc1noc(c1)CNC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H25N3O/c1-2-6-16-11-18(22-20-16)12-19-17-9-10-21(14-17)13-15-7-4-3-5-8-15/h3-5,7-8,11,17,19H,2,6,9-10,12-14H2,1H3
• InChIKey: UCMPFPDNTBGITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-amine
• Synonyms: 1-benzyl-N-[(3-propylisoxazol-5-yl)methyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08322492
• LogD (pH = 7.4): 1.8541044
• Log P: 2.7839353
• Molar Refractivity: 89.6432 cm^3
• Polarizability: 34.727276 Å^3
• Polar Surface Area: 41.3 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: 2.95
• LOG S: -2.89
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 7