6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 827510
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c1(c(cc2c(c1)OCO2)c1cc(C(N2CCCC2)C)ccc1)C(=O)N
• Canonical SMILES: CC(c1cccc(c1)c1cc2OCOc2cc1C(=O)N)N1CCCC1
• InChI: InChI=1S/C20H22N2O3/c1-13(22-7-2-3-8-22)14-5-4-6-15(9-14)16-10-18-19(25-12-24-18)11-17(16)20(21)23/h4-6,9-11,13H,2-3,7-8,12H2,1H3,(H2,21,23)
• InChIKey: YGBBYJBTCSYZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: 6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: 6-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5633398
• LogD (pH = 7.4): 0.58648837
• Log P: 2.8581142
• Molar Refractivity: 96.542 cm^3
• Polarizability: 38.41914 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -3.9
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4