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

• ChemBase ID: 860709
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(NCC2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCOCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H27N3O4/c26-22(23-10-7-18-15-28-19-3-1-2-4-20(19)29-18)17-5-6-21(25-14-17)24-13-16-8-11-27-12-9-16/h1-6,14,16,18H,7-13,15H2,(H,23,26)(H,24,25)
• InChIKey: NRWAQPIVTXSYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.640967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6224731
• LogD (pH = 7.4): 1.7515489
• Log P: 1.7534925
• Molar Refractivity: 111.259 cm^3
• Polarizability: 42.019154 Å^3
• Polar Surface Area: 81.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.14
• LOG S: -5.58
• Polar Surface Area: 81.71 Å^2
• Rotatable Bonds: 7