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

• ChemBase ID: 838877
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2)Cc1ccon1
• InChI: InChI=1S/C21H22N4O4/c1-25(13-16-9-11-28-24-16)20-7-6-15(12-23-20)21(26)22-10-8-17-14-27-18-4-2-3-5-19(18)29-17/h2-7,9,11-12,17H,8,10,13-14H2,1H3,(H,22,26)
• InChIKey: IVKCUFDHPAXYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609176
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0531614
• LogD (pH = 7.4): 2.1362836
• Log P: 2.1374617
• Molar Refractivity: 107.7327 cm^3
• Polarizability: 40.287235 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -5.53
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 7