N-(3,5-dimethylphenyl)-N'-[(1S,2S)-2-hydroxycyclohexyl]propanediamide

• ChemBase ID: 597920
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: O=C(N[C@H]1CCCC[C@@H]1O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H24N2O3/c1-11-7-12(2)9-13(8-11)18-16(21)10-17(22)19-14-5-3-4-6-15(14)20/h7-9,14-15,20H,3-6,10H2,1-2H3,(H,18,21)(H,19,22)/t14-,15-/m0/s1
• InChIKey: KBKKOWYUVKFWPU-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-N'-[(1S,2S)-2-hydroxycyclohexyl]propanediamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-N'-[(1S,2S)-2-hydroxycyclohexyl]propanediamide
• Synonyms: N-(3,5-dimethylphenyl)-N'-[(1S*,2S*)-2-hydroxycyclohexyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.134017
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2711277
• LogD (pH = 7.4): 2.271127
• Log P: 2.2711277
• Molar Refractivity: 86.4421 cm^3
• Polarizability: 32.73546 Å^3
• Polar Surface Area: 78.43 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: 2.28
• LOG S: -3.37
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4