N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide

• ChemBase ID: 521920
• Molecular Formular: C16H13Cl2N3O3
• Molecular Mass: 366.19872
• Monoisotopic Mass: 365.03339665
• SMILES: c12c(non1)ccc(c2)CN(C(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C16H13Cl2N3O3/c1-21(8-10-2-4-13-14(6-10)20-24-19-13)16(22)9-23-15-5-3-11(17)7-12(15)18/h2-7H,8-9H2,1H3
• InChIKey: BANWTEDUMOESJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -4.56

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.571922
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2165525
• LogD (pH = 7.4): 3.2165525
• Log P: 3.2165525
• Molar Refractivity: 90.5204 cm^3
• Polarizability: 35.624794 Å^3
• Polar Surface Area: 68.46 Å^2