N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-chloro-5-acetamido-N-methylbenzamide

• ChemBase ID: 701850
• Molecular Formular: C17H15ClN4O3
• Molecular Mass: 358.779
• Monoisotopic Mass: 358.08326804
• SMILES: c1(C(=O)N(Cc2cc3c(non3)cc2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1ccc2c(c1)non2)C)Cl
• InChI: InChI=1S/C17H15ClN4O3/c1-10(23)19-12-4-5-14(18)13(8-12)17(24)22(2)9-11-3-6-15-16(7-11)21-25-20-15/h3-8H,9H2,1-2H3,(H,19,23)
• InChIKey: FTLLNPAHYAUSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-chloro-5-acetamido-N-methylbenzamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-chloro-5-acetamido-N-methylbenzamide
• Synonyms: 5-(acetylamino)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-chloro-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.009247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.187489
• LogD (pH = 7.4): 2.187489
• Log P: 2.187489
• Molar Refractivity: 95.287 cm^3
• Polarizability: 35.876038 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.14
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4