N-(2-methylpropyl)-3-propanamido-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 315888
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N(C(=O)c1cc(NC(=O)CC)ccc1)(Cc1ncccc1)CC(C)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C20H25N3O2/c1-4-19(24)22-17-10-7-8-16(12-17)20(25)23(13-15(2)3)14-18-9-5-6-11-21-18/h5-12,15H,4,13-14H2,1-3H3,(H,22,24)
• InChIKey: NRGXRMFRADHYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-3-propanamido-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: N-(2-methylpropyl)-3-propanamido-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: N-isobutyl-3-(propionylamino)-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0243864
• LogD (pH = 7.4): 3.0418327
• Log P: 3.0420601
• Molar Refractivity: 100.0974 cm^3
• Polarizability: 37.779312 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -2.74
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7