2-chloro-5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethylbenzamide

• ChemBase ID: 419285
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: c1(CN(C(=O)Nc2cc(C(=O)N(C)C)c(cc2)Cl)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(c(c1)C(=O)N(C)C)Cl)Cc1c(C)noc1C
• InChI: InChI=1S/C17H21ClN4O3/c1-10-14(11(2)25-20-10)9-22(5)17(24)19-12-6-7-15(18)13(8-12)16(23)21(3)4/h6-8H,9H2,1-5H3,(H,19,24)
• InChIKey: ULRMGPWNUCLUKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethylbenzamide
• IUPAC Traditional name: 2-chloro-5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethylbenzamide
• Synonyms: 2-chloro-5-({[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]carbonyl}amino)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.091905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6467073
• LogD (pH = 7.4): 1.6467485
• Log P: 1.6467499
• Molar Refractivity: 98.8635 cm^3
• Polarizability: 35.77555 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.13
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4