4-chloro-N-methyl-2-propanamido-N-propylbenzamide

• ChemBase ID: 454422
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: c1(C(=O)N(CCC)C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1NC(=O)CC)Cl)C
• InChI: InChI=1S/C14H19ClN2O2/c1-4-8-17(3)14(19)11-7-6-10(15)9-12(11)16-13(18)5-2/h6-7,9H,4-5,8H2,1-3H3,(H,16,18)
• InChIKey: LJIUUNOYDZXYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methyl-2-propanamido-N-propylbenzamide
• IUPAC Traditional name: 4-chloro-N-methyl-2-propanamido-N-propylbenzamide
• Synonyms: 4-chloro-N-methyl-2-(propionylamino)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.467201
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3428593
• LogD (pH = 7.4): 3.342856
• Log P: 3.3428595
• Molar Refractivity: 78.4971 cm^3
• Polarizability: 29.142796 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.51
• LOG S: -3.4
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5