4-chloro-N-(3-chloro-4-propanamidophenyl)-2-methoxybenzamide

• ChemBase ID: 584951
• Molecular Formular: C17H16Cl2N2O3
• Molecular Mass: 367.22654
• Monoisotopic Mass: 366.05379774
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CC)cc2)Cl)c(cc(cc1)Cl)OC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1ccc(cc1OC)Cl
• InChI: InChI=1S/C17H16Cl2N2O3/c1-3-16(22)21-14-7-5-11(9-13(14)19)20-17(23)12-6-4-10(18)8-15(12)24-2/h4-9H,3H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: YJJWOTWNAYECDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-chloro-4-propanamidophenyl)-2-methoxybenzamide
• IUPAC Traditional name: 4-chloro-N-(3-chloro-4-propanamidophenyl)-2-methoxybenzamide
• Synonyms: 4-chloro-N-[3-chloro-4-(propionylamino)phenyl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.13336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.053795
• LogD (pH = 7.4): 4.053787
• Log P: 4.053795
• Molar Refractivity: 97.1542 cm^3
• Polarizability: 35.993797 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.22
• LOG S: -4.63
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5