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

• ChemBase ID: 322687
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-21(2)17-8-7-13(11-20-17)18(22)19-10-9-14-12-23-15-5-3-4-6-16(15)24-14/h3-8,11,14H,9-10,12H2,1-2H3,(H,19,22)
• InChIKey: GHXQTOYMIMHXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8638558
• LogD (pH = 7.4): 1.9654956
• Log P: 1.9669714
• Molar Refractivity: 92.2003 cm^3
• Polarizability: 34.681053 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -5.04
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4