N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 847765
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: C1(=O)N(CC(C1)NC(=O)c1cc2c(OCO2)cc1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N2O4/c24-20-12-17(13-23(20)10-4-7-15-5-2-1-3-6-15)22-21(25)16-8-9-18-19(11-16)27-14-26-18/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,22,25)
• InChIKey: BLKIWFOZRXORRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3721461
• LogD (pH = 7.4): 2.3721464
• Log P: 2.3721464
• Molar Refractivity: 99.8694 cm^3
• Polarizability: 38.600372 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -3.57
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6