4-chloro-N-(2-methoxybutyl)-2-propanamidobenzamide

• ChemBase ID: 417399
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: c1(c(NC(=O)CC)cc(cc1)Cl)C(=O)NCC(OC)CC
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)NCC(OC)CC
• InChI: InChI=1S/C15H21ClN2O3/c1-4-11(21-3)9-17-15(20)12-7-6-10(16)8-13(12)18-14(19)5-2/h6-8,11H,4-5,9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: VEOZEMJAHXMINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-methoxybutyl)-2-propanamidobenzamide
• IUPAC Traditional name: 4-chloro-N-(2-methoxybutyl)-2-propanamidobenzamide
• Synonyms: 4-chloro-N-(2-methoxybutyl)-2-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.465068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.131975
• LogD (pH = 7.4): 3.1319714
• Log P: 3.131975
• Molar Refractivity: 84.3141 cm^3
• Polarizability: 31.699816 Å^3
• Polar Surface Area: 67.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -3.84
• Polar Surface Area: 67.43 Å^2