(1R,2S)-N1-butyl-N2-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase ID: 348270
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: n1c(cc(o1)C)CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H27N3O3/c1-3-4-9-18-16(21)14-7-5-6-8-15(14)17(22)19-11-13-10-12(2)23-20-13/h10,14-15H,3-9,11H2,1-2H3,(H,18,21)(H,19,22)/t14-,15+/m1/s1
• InChIKey: BQVDBWDLMQLANR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-butyl-N2-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-butyl-N2-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-butyl-N'-[(5-methyl-3-isoxazolyl)methyl]-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.887945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6403171
• LogD (pH = 7.4): 1.6403185
• Log P: 1.6403186
• Molar Refractivity: 88.0793 cm^3
• Polarizability: 33.733818 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.24
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7