N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrrol-2-yl)pyridine-3-carboxamide

• ChemBase ID: 786025
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(c2[nH]ccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1[nH]ccc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-20(14-7-8-17(23-12-14)16-4-3-10-21-16)22-11-9-15-13-25-18-5-1-2-6-19(18)26-15/h1-8,10,12,15,21H,9,11,13H2,(H,22,24)
• InChIKey: GVFXDHXAKRVHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrrol-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrrol-2-yl)pyridine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(1H-pyrrol-2-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9520235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.296701
• LogD (pH = 7.4): 2.2974215
• Log P: 2.297431
• Molar Refractivity: 96.8587 cm^3
• Polarizability: 38.49989 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -3.79
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5