(1S,2R)-N1-[2-(4-hydroxyphenyl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 376166
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: [C@@H]1([C@@H](C(=O)NCCc2ccc(cc2)O)CCCC1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H28N2O3/c1-2-12-20-18(23)16-5-3-4-6-17(16)19(24)21-13-11-14-7-9-15(22)10-8-14/h7-10,16-17,22H,2-6,11-13H2,1H3,(H,20,23)(H,21,24)/t16-,17+/m1/s1
• InChIKey: SZFVFZQYSSIFBG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-[2-(4-hydroxyphenyl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-[2-(4-hydroxyphenyl)ethyl]-N2-propylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N-[2-(4-hydroxyphenyl)ethyl]-N'-propylcyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.504587
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5352242
• LogD (pH = 7.4): 2.5318868
• Log P: 2.5352674
• Molar Refractivity: 94.1447 cm^3
• Polarizability: 36.560783 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.45
• LOG S: -3.14
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7