N-(3,5-dimethylphenyl)-N'-[(3S)-2-oxoazepan-3-yl]propanediamide

• ChemBase ID: 551135
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(=O)[C@@H](NC(=O)CC(=O)Nc2cc(cc(c2)C)C)CCCCN1
• Canonical SMILES: O=C(CC(=O)N[C@H]1CCCCNC1=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H23N3O3/c1-11-7-12(2)9-13(8-11)19-15(21)10-16(22)20-14-5-3-4-6-18-17(14)23/h7-9,14H,3-6,10H2,1-2H3,(H,18,23)(H,19,21)(H,20,22)/t14-/m0/s1
• InChIKey: XKNSGWGQKZTINU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-N'-[(3S)-2-oxoazepan-3-yl]propanediamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-N'-[(3S)-2-oxoazepan-3-yl]propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-[(3S)-2-oxoazepan-3-yl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.533004
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5038
• LogD (pH = 7.4): 1.5037972
• Log P: 1.5038
• Molar Refractivity: 88.7572 cm^3
• Polarizability: 33.338264 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.72
• LOG S: -2.98
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4