N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 636337
• Molecular Formular: C22H21ClN4O2
• Molecular Mass: 408.88074
• Monoisotopic Mass: 408.13530361
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1onc(c1)CC(c1ccccc1)C)C
• InChI: InChI=1S/C22H21ClN4O2/c1-14(15-6-4-3-5-7-15)10-17-12-20(29-26-17)22(28)27(2)13-21-24-18-9-8-16(23)11-19(18)25-21/h3-9,11-12,14H,10,13H2,1-2H3,(H,24,25)
• InChIKey: HVQKCSMMQBALHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(2-phenylpropyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.367844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8610935
• LogD (pH = 7.4): 3.939872
• Log P: 3.941025
• Molar Refractivity: 112.3672 cm^3
• Polarizability: 43.57254 Å^3
• Polar Surface Area: 75.02 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: 4.12
• LOG S: -6.35
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6