(1S,2R)-N2-butyl-N1-methyl-N1-(1,2-oxazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 509942
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCCC)CCCC1)N(Cc1oncc1)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C17H27N3O3/c1-3-4-10-18-16(21)14-7-5-6-8-15(14)17(22)20(2)12-13-9-11-19-23-13/h9,11,14-15H,3-8,10,12H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: QOHDKDIFNFDPID-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-N2-butyl-N1-methyl-N1-(1,2-oxazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1S,2R)-N2-butyl-N1-methyl-N1-(1,2-oxazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1S*,2R*)-N'-butyl-N-(5-isoxazolylmethyl)-N-methyl-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.327093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5029619
• LogD (pH = 7.4): 1.5029626
• Log P: 1.5029626
• Molar Refractivity: 88.226 cm^3
• Polarizability: 33.80902 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.09
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 7