(1S,2R)-N1-butyl-N1-ethyl-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 790431
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCC=C)CCCC1)N(CC)CCCC
• Canonical SMILES: CCCCN(C(=O)[C@H]1CCCC[C@H]1C(=O)NCC=C)CC
• InChI: InChI=1S/C17H30N2O2/c1-4-7-13-19(6-3)17(21)15-11-9-8-10-14(15)16(20)18-12-5-2/h5,14-15H,2,4,6-13H2,1,3H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: BUVKPGKNRNSLOW-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N1-butyl-N1-ethyl-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N1-butyl-N1-ethyl-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N'-allyl-N-butyl-N-ethylcyclohexane-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.019976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5819993
• LogD (pH = 7.4): 2.5820007
• Log P: 2.5820007
• Molar Refractivity: 86.2052 cm^3
• Polarizability: 33.48529 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.12
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8