N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 723062
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(ON=C(C1)C)(C(=O)NCc1c(N(Cc2ccccc2)C)nccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)C1(C)ON=C(C1)C)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-15-12-20(2,26-23-15)19(25)22-13-17-10-7-11-21-18(17)24(3)14-16-8-5-4-6-9-16/h4-11H,12-14H2,1-3H3,(H,22,25)
• InChIKey: HBAIXGHUPNZNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-4H-1,2-oxazole-5-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.699562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2094038
• LogD (pH = 7.4): 2.8815012
• Log P: 2.9052763
• Molar Refractivity: 101.7116 cm^3
• Polarizability: 38.629482 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -4.38
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 6