4-methyl-N-[2-methyl-5-(2-propanamidopropanamido)phenyl]benzamide

• ChemBase ID: 667238
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(Nc1cc(NC(=O)C(NC(=O)CC)C)ccc1C)c1ccc(cc1)C
• Canonical SMILES: CCC(=O)NC(C(=O)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C21H25N3O3/c1-5-19(25)22-15(4)20(26)23-17-11-8-14(3)18(12-17)24-21(27)16-9-6-13(2)7-10-16/h6-12,15H,5H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)
• InChIKey: DQCQNJDYWYFALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-methyl-5-(2-propanamidopropanamido)phenyl]benzamide
• IUPAC Traditional name: 4-methyl-N-[2-methyl-5-(2-propanamidopropanamido)phenyl]benzamide
• Synonyms: 4-methyl-N-(2-methyl-5-{[2-(propionylamino)propanoyl]amino}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.389659
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4937005
• LogD (pH = 7.4): 3.4936967
• Log P: 3.4937005
• Molar Refractivity: 108.4612 cm^3
• Polarizability: 39.919342 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.9
• LOG S: -3.5
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6