2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide

• ChemBase ID: 468243
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C18H21NO3/c1-19(11-17(21)13-4-6-16(20)7-5-13)18(22)10-15-9-12-2-3-14(15)8-12/h2-7,12,14-15,20H,8-11H2,1H3/t12-,14+,15+/m1/s1
• InChIKey: MFIJDLIXTFYDAP-SNPRPXQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• IUPAC Traditional name: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• Synonyms: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9491092
• LogD (pH = 7.4): 1.7861159
• Log P: 1.9516466
• Molar Refractivity: 85.7298 cm^3
• Polarizability: 32.5911 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 7.7292504

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -2.98
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5