4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 563751
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12c(non1)ccc(c2)CNC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C20H22N4O2/c25-20-12-17(14-24(20)10-4-7-15-5-2-1-3-6-15)21-13-16-8-9-18-19(11-16)23-26-22-18/h1-3,5-6,8-9,11,17,21H,4,7,10,12-14H2
• InChIKey: SSKAWOAMCNUHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 4-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]-1-(3-phenylpropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16782857
• LogD (pH = 7.4): 1.5266488
• Log P: 2.582968
• Molar Refractivity: 99.4522 cm^3
• Polarizability: 39.303226 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.98
• LOG S: -2.52
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7