N-(2,4-dimethylphenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanamide

• ChemBase ID: 705309
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C(=O)(N1CCN(CCC1)C)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C17H25N3O2/c1-13-5-6-15(14(2)11-13)18-16(21)12-17(22)20-8-4-7-19(3)9-10-20/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,21)
• InChIKey: JVCDAVQYMZLRTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanamide
• Synonyms: N-(2,4-dimethylphenyl)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87333655
• LogD (pH = 7.4): 0.89815354
• Log P: 1.6775162
• Molar Refractivity: 89.8786 cm^3
• Polarizability: 33.633415 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.57
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3