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

• ChemBase ID: 697874
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C16H17ClN4O2/c1-9(2)14-7-13(20-23-14)16(22)21(3)8-15-18-11-5-4-10(17)6-12(11)19-15/h4-7,9H,8H2,1-3H3,(H,18,19)
• InChIKey: NHCVAOLQNAYWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.36785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7167013
• LogD (pH = 7.4): 2.79548
• Log P: 2.796633
• Molar Refractivity: 87.8 cm^3
• Polarizability: 34.079826 Å^3
• Polar Surface Area: 75.02 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: 2.7
• LOG S: -3.93
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4