N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase ID: 780062
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: CC(N(C(=O)c1cccc(c1C)NCc1ccccn1)C)c1ccon1
• InChI: InChI=1S/C20H22N4O2/c1-14-17(20(25)24(3)15(2)19-10-12-26-23-19)8-6-9-18(14)22-13-16-7-4-5-11-21-16/h4-12,15,22H,13H2,1-3H3
• InChIKey: FURRDRHCUBSKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• Synonyms: N-(1-isoxazol-3-ylethyl)-N,2-dimethyl-3-[(pyridin-2-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.737696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5691748
• LogD (pH = 7.4): 2.5847623
• Log P: 2.584965
• Molar Refractivity: 102.1246 cm^3
• Polarizability: 37.699356 Å^3
• Polar Surface Area: 71.26 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: 1.58
• LOG S: -1.81
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6