N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 538655
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O4/c22-19(17-6-4-15(25-17)12-21-9-1-2-10-21)20-8-7-14-3-5-16-18(11-14)24-13-23-16/h3-6,11H,1-2,7-10,12-13H2,(H,20,22)
• InChIKey: NFYBJPOZXSOIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36101225
• LogD (pH = 7.4): 1.3893836
• Log P: 2.0113719
• Molar Refractivity: 93.5197 cm^3
• Polarizability: 35.79427 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.38
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6