N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 521991
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(CN(C(=O)c2c(c(NCc3cnccc3)ccc2)C)C)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-18(21(26)25(4)13-19-15(2)24-27-16(19)3)8-5-9-20(14)23-12-17-7-6-10-22-11-17/h5-11,23H,12-13H2,1-4H3
• InChIKey: RUEWEIQTDYSGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,2-dimethyl-3-[(pyridin-3-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1098793
• LogD (pH = 7.4): 2.18315
• Log P: 2.1841884
• Molar Refractivity: 108.4163 cm^3
• Polarizability: 39.38194 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: 1.71
• LOG S: -2.02
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6