2-chloro-5-acetamido-N,N-bis(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 709733
• Molecular Formular: C21H19ClN4O2
• Molecular Mass: 394.85416
• Monoisotopic Mass: 394.11965355
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cnccc2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1cccnc1)Cc1cccnc1)Cl
• InChI: InChI=1S/C21H19ClN4O2/c1-15(27)25-18-6-7-20(22)19(10-18)21(28)26(13-16-4-2-8-23-11-16)14-17-5-3-9-24-12-17/h2-12H,13-14H2,1H3,(H,25,27)
• InChIKey: ZUPXMYNCMMLJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N,N-bis(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N,N-bis(pyridin-3-ylmethyl)benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N,N-bis(pyridin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.982092
• LogD (pH = 7.4): 2.124576
• Log P: 2.1265948
• Molar Refractivity: 109.509 cm^3
• Polarizability: 40.998672 Å^3
• Polar Surface Area: 75.19 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: 1.88
• LOG S: -2.39
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6