6-(2,3-dimethoxy-5-methylphenyl)-N-ethylpyridine-3-carboxamide

• ChemBase ID: 785619
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(c(c(cc(c1)C)OC)OC)c1ncc(C(=O)NCC)cc1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)c1cc(C)cc(c1OC)OC
• InChI: InChI=1S/C17H20N2O3/c1-5-18-17(20)12-6-7-14(19-10-12)13-8-11(2)9-15(21-3)16(13)22-4/h6-10H,5H2,1-4H3,(H,18,20)
• InChIKey: XOOIZQPIOQDXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dimethoxy-5-methylphenyl)-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-(2,3-dimethoxy-5-methylphenyl)-N-ethylpyridine-3-carboxamide
• Synonyms: 6-(2,3-dimethoxy-5-methylphenyl)-N-ethylnicotinamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.4178495
• Log P: 2.4178522
• Molar Refractivity: 85.3566 cm^3
• Polarizability: 33.700302 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.867083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4176486

供应商提供(Chembridge)

• Log P: 2.12
• LOG S: -3.2
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1