N-methyl-2-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase ID: 322582
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)Cn1c(C)nc2c1cccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c1-14-22-17-7-3-4-8-19(17)25(14)13-20(26)24(2)12-16-10-18(23-27-16)15-6-5-9-21-11-15/h3-11H,12-13H2,1-2H3
• InChIKey: CCZREFHVPHDCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-(2-methyl-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• Synonyms: N-methyl-2-(2-methyl-1H-benzimidazol-1-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89477926
• LogD (pH = 7.4): 1.5283698
• Log P: 1.5490605
• Molar Refractivity: 100.5455 cm^3
• Polarizability: 40.62042 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.21
• LOG S: -2.87
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5