2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 692031
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: c1(n(ccn1)C)CNC(=O)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(C[C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1nccn1C
• InChI: InChI=1S/C14H19N3O/c1-17-5-4-15-13(17)9-16-14(18)8-12-7-10-2-3-11(12)6-10/h2-5,10-12H,6-9H2,1H3,(H,16,18)/t10-,11+,12+/m1/s1
• InChIKey: XHROCTYKAUEULU-WOPDTQHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
• Synonyms: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15016158
• LogD (pH = 7.4): 0.6842496
• Log P: 0.70215905
• Molar Refractivity: 70.7416 cm^3
• Polarizability: 26.826252 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.8
• LOG S: -1.67
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4