N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 543575
• Molecular Formular: C18H16F2N2O3
• Molecular Mass: 346.3280464
• Monoisotopic Mass: 346.11289882
• SMILES: C1(Oc2c(O1)ccc(NC(=O)c1c(C3CNCC3)cccc1)c2)(F)F
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C18H16F2N2O3/c19-18(20)24-15-6-5-12(9-16(15)25-18)22-17(23)14-4-2-1-3-13(14)11-7-8-21-10-11/h1-6,9,11,21H,7-8,10H2,(H,22,23)
• InChIKey: UALRCWQKQCKLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.597766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5851125
• LogD (pH = 7.4): 0.9571362
• Log P: 3.8195584
• Molar Refractivity: 86.1713 cm^3
• Polarizability: 32.978924 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.45
• LOG S: -4.67
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3