(1S,2R)-N1-ethyl-N1-[2-(3-methoxyphenoxy)ethyl]-N2-methylcyclohexane-1,2-dicarboxamide

• ChemBase ID: 568138
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC)CCCC1)N(CCOc1cc(OC)ccc1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)NC)CCOc1cccc(c1)OC
• InChI: InChI=1S/C20H30N2O4/c1-4-22(12-13-26-16-9-7-8-15(14-16)25-3)20(24)18-11-6-5-10-17(18)19(23)21-2/h7-9,14,17-18H,4-6,10-13H2,1-3H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: FSLDHDRMCHGAPV-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-ethyl-N1-[2-(3-methoxyphenoxy)ethyl]-N2-methylcyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-ethyl-N1-[2-(3-methoxyphenoxy)ethyl]-N2-methylcyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N-ethyl-N-[2-(3-methoxyphenoxy)ethyl]-N'-methylcyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.695713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0132296
• LogD (pH = 7.4): 2.0132303
• Log P: 2.0132303
• Molar Refractivity: 100.1843 cm^3
• Polarizability: 39.161423 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.69
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8